(10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate

C76H90Cl2N16O18 — CID 158604772

About (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate

(10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate (PubChem CID 158604772) has the molecular formula C76H90Cl2N16O18 and a molecular weight of 1586.56 g/mol. Its IUPAC name is (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate.

Molecular Properties

• Compound Name: (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate
• PubChem CID: 158604772
• Molecular Formula: C76H90Cl2N16O18
• Molecular Weight: 1586.56 g/mol
• Exact Mass: 1584.60
• IUPAC Name: (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(N2CCCC[C@H]2C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@@H]1CCCCN21.O=C1Nc2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)cnc2N2CCCC[C@@H]12.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12
• InChI: InChI=1S/C23H25ClN4O.C14H17N3O6.C13H15N3O3.C12H15N3O2.C7H5ClN2O4.C7H13NO2/c24-19-6-4-17(5-7-19)18-8-11-27(12-9-18)15-16-13-20-22(25-14-16)28-10-2-1-3-21(28)23(29)26-20;1-22-13(18)9-7-11(17(20)21)12(15-8-9)16-6-4-3-5-10(16)14(19)23-2;1-19-13(18)8-6-9-11(14-7-8)16-5-3-2-4-10(16)12(17)15-9;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-10-7(9)6-4-2-3-5-8-6/h4-8,13-14,21H,1-3,9-12,15H2,(H,26,29);7-8,10H,3-6H2,1-2H3;6-7,10H,2-5H2,1H3,(H,15,17);5-6,10,16H,1-4,7H2,(H,14,17);2-3H,1H3;6,8H,2-5H2,1H3/t21-;3*10-;;6-/m0000.0/s1
• InChIKey: HWBRHRMEAWSXQJ-HTFHJFPTSA-N
• XLogP: 9.44
• TPSA: 417.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.56
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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 (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate?

The IUPAC name of (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate (CID 158604772) is (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate.

What is the SMILES notation for (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate?

The canonical SMILES for (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc(N2CCCC[C@H]2C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@@H]1CCCCN21.O=C1Nc2cc(CN3CC=C(c4ccc(Cl)cc4)CC3)cnc2N2CCCC[C@@H]12.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12.

What is the InChIKey of (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate?

The InChIKey is HWBRHRMEAWSXQJ-HTFHJFPTSA-N. The full InChI is InChI=1S/C23H25ClN4O.C14H17N3O6.C13H15N3O3.C12H15N3O2.C7H5ClN2O4.C7H13NO2/c24-19-6-4-17(5-7-19)18-8-11-27(12-9-18)15-16-13-20-22(25-14-16)28-10-2-1-3-21(28)23(29)26-20;1-22-13(18)9-7-11(17(20)21)12(15-8-9)16-6-4-3-5-10(16)14(19)23-2;1-19-13(18)8-6-9-11(14-7-8)16-5-3-2-4-10(16)12(17)15-9;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-10-7(9)6-4-2-3-5-8-6/h4-8,13-14,21H,1-3,9-12,15H2,(H,26,29);7-8,10H,3-6H2,1-2H3;6-7,10H,2-5H2,1H3,(H,15,17);5-6,10,16H,1-4,7H2,(H,14,17);2-3H,1H3;6,8H,2-5H2,1H3/t21-;3*10-;;6-/m0000.0/s1.

What are the key properties of (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate?

(10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate has a molecular weight of 1586.56 g/mol, XLogP of 9.44, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[(2S)-2-methoxycarbonylpiperidin-1-yl]-5-nitropyridine-3-carboxylate;methyl (10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxylate;methyl (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 158604772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).