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

C98H116N16O9 — CID 160721228

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-[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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 160721228) has the molecular formula C98H116N16O9 and a molecular weight of 1662.11 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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160721228
• Molecular Formula: C98H116N16O9
• Molecular Weight: 1662.11 g/mol
• Exact Mass: 1660.91
• IUPAC Name: 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
• 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)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
• InChI: InChI=1S/C28H36N4O2.C28H36N4O.C22H23N3O3.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;1-13-9-11-25(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);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;2*8-4+
• InChIKey: RTDASECVQZPLSX-PBBHCLNDSA-N
• XLogP: 18.71
• TPSA: 271.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.11
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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-[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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (CID 160721228) 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-[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-[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-[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)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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?

The InChIKey is RTDASECVQZPLSX-PBBHCLNDSA-N. The full InChI is InChI=1S/C28H36N4O2.C28H36N4O.C22H23N3O3.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;1-13-9-11-25(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);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;2*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-[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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 1662.11 g/mol, XLogP of 18.71, 23 rotatable bonds, 6 hydrogen bond donors, and 15 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-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 160721228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).