1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate

C78H105ClN14O16 — CID 159159078

About 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate

1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 159159078) has the molecular formula C78H105ClN14O16 and a molecular weight of 1530.23 g/mol. Its IUPAC name is 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate
• PubChem CID: 159159078
• Molecular Formula: C78H105ClN14O16
• Molecular Weight: 1530.23 g/mol
• Exact Mass: 1528.75
• IUPAC Name: 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate
• SMILES: CC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.CC1CCC(CC(=O)O)CC1.COC(=O)c1cnc(NC2CC2)c(CC(=O)CC2CCC(C)CC2)c1.COC(=O)c1cnc(NC2CC2)c(N)c1.COC(=O)c1cnc(NC2CC2)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)nc(CC1CCC(C)CC1)n2C1CC1.NC1CC1
• InChI: InChI=1S/C20H28N2O3.C19H25N3O2.C10H11N3O4.C10H13N3O2.C9H16O2.C7H5ClN2O3.C3H7N/c1-13-3-5-14(6-4-13)9-18(23)11-15-10-16(20(24)25-2)12-21-19(15)22-17-7-8-17;1-12-3-5-13(6-4-12)9-17-21-16-10-14(19(23)24-2)11-20-18(16)22(17)15-7-8-15;1-17-10(14)6-4-8(13(15)16)9(11-5-6)12-7-2-3-7;1-15-10(14)6-4-8(11)9(12-5-6)13-7-2-3-7;1-7-2-4-8(5-3-7)6-9(10)11;1-4(11)5-2-6(10(12)13)7(8)9-3-5;4-3-1-2-3/h10,12-14,17H,3-9,11H2,1-2H3,(H,21,22);10-13,15H,3-9H2,1-2H3;4-5,7H,2-3H2,1H3,(H,11,12);4-5,7H,2-3,11H2,1H3,(H,12,13);7-8H,2-6H2,1H3,(H,10,11);2-3H,1H3;3H,1-2,4H2
• InChIKey: KKGPFHIIEXJYBR-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 433.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.23
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate?

The IUPAC name of 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate (CID 159159078) is 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate.

What is the SMILES notation for 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate?

The canonical SMILES for 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate is CC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.CC1CCC(CC(=O)O)CC1.COC(=O)c1cnc(NC2CC2)c(CC(=O)CC2CCC(C)CC2)c1.COC(=O)c1cnc(NC2CC2)c(N)c1.COC(=O)c1cnc(NC2CC2)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)nc(CC1CCC(C)CC1)n2C1CC1.NC1CC1.

What is the InChIKey of 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate?

The InChIKey is KKGPFHIIEXJYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C19H25N3O2.C10H11N3O4.C10H13N3O2.C9H16O2.C7H5ClN2O3.C3H7N/c1-13-3-5-14(6-4-13)9-18(23)11-15-10-16(20(24)25-2)12-21-19(15)22-17-7-8-17;1-12-3-5-13(6-4-12)9-17-21-16-10-14(19(23)24-2)11-20-18(16)22(17)15-7-8-15;1-17-10(14)6-4-8(13(15)16)9(11-5-6)12-7-2-3-7;1-15-10(14)6-4-8(11)9(12-5-6)13-7-2-3-7;1-7-2-4-8(5-3-7)6-9(10)11;1-4(11)5-2-6(10(12)13)7(8)9-3-5;4-3-1-2-3/h10,12-14,17H,3-9,11H2,1-2H3,(H,21,22);10-13,15H,3-9H2,1-2H3;4-5,7H,2-3H2,1H3,(H,11,12);4-5,7H,2-3,11H2,1H3,(H,12,13);7-8H,2-6H2,1H3,(H,10,11);2-3H,1H3;3H,1-2,4H2.

What are the key properties of 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate?

1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 1530.23 g/mol, XLogP of 14.31, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-5-nitro-3-pyridinyl)ethanone;cyclopropanamine;methyl 5-amino-6-(cyclopropylamino)pyridine-3-carboxylate;2-(4-methylcyclohexyl)acetic acid;methyl 6-(cyclopropylamino)-5-[3-(4-methylcyclohexyl)-2-oxopropyl]pyridine-3-carboxylate;methyl 6-(cyclopropylamino)-5-nitropyridine-3-carboxylate;methyl 3-cyclopropyl-2-[(4-methylcyclohexyl)methyl]imidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 159159078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).