(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C43H57N7O9S — CID 53247160

About (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53247160) has the molecular formula C43H57N7O9S and a molecular weight of 848.04 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 53247160
• Molecular Formula: C43H57N7O9S
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.39
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C(C)C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C
• InChI: InChI=1S/C43H57N7O9S/c1-25(2)50-20-17-31(47-50)38(51)44-32-14-12-10-8-9-11-13-28-23-43(28,41(54)48-60(55,56)42(6)18-19-42)46-39(52)33-21-29(24-49(33)40(32)53)59-35-22-36(58-26(3)4)45-37-27(5)34(57-7)16-15-30(35)37/h11,13,15-17,20,22,25-26,28-29,32-33H,8-10,12,14,18-19,21,23-24H2,1-7H3,(H,44,51)(H,46,52)(H,48,54)/b13-11-/t28-,29-,32+,33+,43-/m1/s1
• InChIKey: LAIZEYBYEOCBHD-XITDVSLDSA-N
• XLogP: 4.66
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53247160) is (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C(C)C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LAIZEYBYEOCBHD-XITDVSLDSA-N. The full InChI is InChI=1S/C43H57N7O9S/c1-25(2)50-20-17-31(47-50)38(51)44-32-14-12-10-8-9-11-13-28-23-43(28,41(54)48-60(55,56)42(6)18-19-42)46-39(52)33-21-29(24-49(33)40(32)53)59-35-22-36(58-26(3)4)45-37-27(5)34(57-7)16-15-30(35)37/h11,13,15-17,20,22,25-26,28-29,32-33H,8-10,12,14,18-19,21,23-24H2,1-7H3,(H,44,51)(H,46,52)(H,48,54)/b13-11-/t28-,29-,32+,33+,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 848.04 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(1-propan-2-ylpyrazole-3-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53247160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).