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

C105H136N20O9 — CID 162186922

About 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

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 (PubChem CID 162186922) has the molecular formula C105H136N20O9 and a molecular weight of 1822.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162186922
• Molecular Formula: C105H136N20O9
• Molecular Weight: 1822.37 g/mol
• Exact Mass: 1821.08
• IUPAC Name: 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
• 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)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCC(C)CC2)=N1
• InChI: InChI=1S/C29H41N5O2.C28H38N6O2.C27H35N5O2.C21H22N4O3/c1-8-29(9-2)17-15-21(16-18-29)26-22(32-27(35)23-12-14-25(30-5)31-23)11-13-24(33-26)28(3,4)36-20-10-19-34(6)7;1-27(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;1-19-7-9-20(10-8-19)25-21(30-26(33)22-12-14-24(28-4)29-22)11-13-23(31-25)27(2,3)34-18-17-32-15-5-6-16-32;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/h11,13-15H,8-10,12,16-20H2,1-4,6-7H3,(H,32,35);6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14,19H,5-8,10,12,15-18H2,1-3H3,(H,30,33);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27)/b;;;8-6+
• InChIKey: ZPTUWEYBQBTLAA-ZAHXPTLMSA-N
• XLogP: 19.24
• TPSA: 312.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.37
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is ZPTUWEYBQBTLAA-ZAHXPTLMSA-N. The full InChI is InChI=1S/C29H41N5O2.C28H38N6O2.C27H35N5O2.C21H22N4O3/c1-8-29(9-2)17-15-21(16-18-29)26-22(32-27(35)23-12-14-25(30-5)31-23)11-13-24(33-26)28(3,4)36-20-10-19-34(6)7;1-27(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;1-19-7-9-20(10-8-19)25-21(30-26(33)22-12-14-24(28-4)29-22)11-13-23(31-25)27(2,3)34-18-17-32-15-5-6-16-32;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/h11,13-15H,8-10,12,16-20H2,1-4,6-7H3,(H,32,35);6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14,19H,5-8,10,12,15-18H2,1-3H3,(H,30,33);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27)/b;;;8-6+.

What are the key properties of 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?

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 has a molecular weight of 1822.37 g/mol, XLogP of 19.24, 32 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162186922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).