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

C95H114N20O10 — CID 159811082

About 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

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 (PubChem CID 159811082) has the molecular formula C95H114N20O10 and a molecular weight of 1696.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159811082
• Molecular Formula: C95H114N20O10
• Molecular Weight: 1696.09 g/mol
• Exact Mass: 1694.90
• IUPAC Name: 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
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(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)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1
• InChI: InChI=1S/C28H38N6O2.C26H33N5O2.C21H22N4O3.C20H21N5O3/c1-27(2)12-10-20(11-13-27)25-21(32-26(35)22-7-9-24(29-5)31-22)6-8-23(33-25)28(3,4)30-14-15-34-16-18-36-19-17-34;1-26(2,33-18-17-31-15-7-8-16-31)22-13-11-20(24(30-22)19-9-5-4-6-10-19)29-25(32)21-12-14-23(27-3)28-21;1-14-9-11-25(12-10-14)20-18(7-5-16(23-20)6-8-19(26)27)24-21(28)15-3-4-17(13-15)22-2;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/h6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;8-6+;8-4+
• InChIKey: NLAJZEXKKHCJRJ-AVIQRIKMSA-N
• XLogP: 15.75
• TPSA: 340.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.09
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(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)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1.

What is the InChIKey of 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?

The InChIKey is NLAJZEXKKHCJRJ-AVIQRIKMSA-N. The full InChI is InChI=1S/C28H38N6O2.C26H33N5O2.C21H22N4O3.C20H21N5O3/c1-27(2)12-10-20(11-13-27)25-21(32-26(35)22-7-9-24(29-5)31-22)6-8-23(33-25)28(3,4)30-14-15-34-16-18-36-19-17-34;1-26(2,33-18-17-31-15-7-8-16-31)22-13-11-20(24(30-22)19-9-5-4-6-10-19)29-25(32)21-12-14-23(27-3)28-21;1-14-9-11-25(12-10-14)20-18(7-5-16(23-20)6-8-19(26)27)24-21(28)15-3-4-17(13-15)22-2;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/h6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;8-6+;8-4+.

What are the key properties of 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?

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 has a molecular weight of 1696.09 g/mol, XLogP of 15.75, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159811082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).