N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

C119H138N20O12 — CID 161069666

IUPACN-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)N3CCN(C)CC3)cc2C2=CCC(C)(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)OCCN(C)C)cc2C2=CCC3(CCCC3)CC2)=N1
InChIInChI=1S/C28H36N4O2.C28H36N4O.C22H23N3O3.C21H22N4O3.C20H21N5O3/c1-20(34-18-17-32(3)4)22-7-8-24(31-27(33)25-9-10-26(29-2)30-25)23(19-22)21-11-15-28(16-12-21)13-5-6-14-28;1-20(32-16-14-31(5)15-17-32)22-7-9-26(30-27(33)23-6-8-24(18-23)29-4)25(19-22)21-10-12-28(2,3)13-11-21;1-15-9-11-25(12-10-15)20-13-16(4-8-21(26)27)3-7-19(20)24-22(28)17-5-6-18(14-17)23-2;1-14-9-11-25(12-10-14)18-13-15(4-8-20(26)27)3-5-16(18)24-21(28)17-6-7-19(22-2)23-17;1-13-9-11-25(12-10-13)19-15(5-3-14(22-19)4-8-18(26)27)24-20(28)16-6-7-17(21-2)23-16/h7-8,10-11,19-20H,5-6,9,12-18H2,1,3-4H3,(H,31,33);7-10,18-20H,6,11-17H2,1-3,5H3,(H,30,33);3-4,6-8,13-15H,5,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13-14H,6,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;3*8-4+
InChIKeyUEMHXHJGHMKCPO-SGLCVJBDSA-N
MW2040.54 g/mol
LogP22.27
Rot. Bonds28

About N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 161069666) has the molecular formula C119H138N20O12 and a molecular weight of 2040.54 g/mol. Its IUPAC name is N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound NameN-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
PubChem CID161069666
Molecular FormulaC119H138N20O12
Molecular Weight2040.54 g/mol
Exact Mass2039.08
IUPAC NameN-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)N3CCN(C)CC3)cc2C2=CCC(C)(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)OCCN(C)C)cc2C2=CCC3(CCCC3)CC2)=N1
InChIInChI=1S/C28H36N4O2.C28H36N4O.C22H23N3O3.C21H22N4O3.C20H21N5O3/c1-20(34-18-17-32(3)4)22-7-8-24(31-27(33)25-9-10-26(29-2)30-25)23(19-22)21-11-15-28(16-12-21)13-5-6-14-28;1-20(32-16-14-31(5)15-17-32)22-7-9-26(30-27(33)23-6-8-24(18-23)29-4)25(19-22)21-10-12-28(2,3)13-11-21;1-15-9-11-25(12-10-15)20-13-16(4-8-21(26)27)3-7-19(20)24-22(28)17-5-6-18(14-17)23-2;1-14-9-11-25(12-10-14)18-13-15(4-8-20(26)27)3-5-16(18)24-21(28)17-6-7-19(22-2)23-17;1-13-9-11-25(12-10-13)19-15(5-3-14(22-19)4-8-18(26)27)24-20(28)16-6-7-17(21-2)23-16/h7-8,10-11,19-20H,5-6,9,12-18H2,1,3-4H3,(H,31,33);7-10,18-20H,6,11-17H2,1-3,5H3,(H,30,33);3-4,6-8,13-15H,5,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13-14H,6,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;3*8-4+
InChIKeyUEMHXHJGHMKCPO-SGLCVJBDSA-N
XLogP22.27
TPSA357.84 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002040.54
LogP ≤ 522.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
CID 157234183
N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
CID 159811082
N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
CID 160721228
N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-3H-pyrrole-2-carboxamide
CID 162186922

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (CID 161069666) is N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)N3CCN(C)CC3)cc2C2=CCC(C)(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)OCCN(C)C)cc2C2=CCC3(CCCC3)CC2)=N1.
What is the InChIKey of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is UEMHXHJGHMKCPO-SGLCVJBDSA-N. The full InChI is InChI=1S/C28H36N4O2.C28H36N4O.C22H23N3O3.C21H22N4O3.C20H21N5O3/c1-20(34-18-17-32(3)4)22-7-8-24(31-27(33)25-9-10-26(29-2)30-25)23(19-22)21-11-15-28(16-12-21)13-5-6-14-28;1-20(32-16-14-31(5)15-17-32)22-7-9-26(30-27(33)23-6-8-24(18-23)29-4)25(19-22)21-10-12-28(2,3)13-11-21;1-15-9-11-25(12-10-15)20-13-16(4-8-21(26)27)3-7-19(20)24-22(28)17-5-6-18(14-17)23-2;1-14-9-11-25(12-10-14)18-13-15(4-8-20(26)27)3-5-16(18)24-21(28)17-6-7-19(22-2)23-17;1-13-9-11-25(12-10-13)19-15(5-3-14(22-19)4-8-18(26)27)24-20(28)16-6-7-17(21-2)23-16/h7-8,10-11,19-20H,5-6,9,12-18H2,1,3-4H3,(H,31,33);7-10,18-20H,6,11-17H2,1-3,5H3,(H,30,33);3-4,6-8,13-15H,5,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13-14H,6,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;3*8-4+.
What are the key properties of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?
N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 2040.54 g/mol, XLogP of 22.27, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide;(E)-3-[4-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 161069666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).