(1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H52N6O9S — CID 58530271

About (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58530271) has the molecular formula C42H52N6O9S and a molecular weight of 816.98 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58530271
• Molecular Formula: C42H52N6O9S
• Molecular Weight: 816.98 g/mol
• Exact Mass: 816.35
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC3CC3)nc2c1C
• InChI: InChI=1S/C42H52N6O9S/c1-25-34(55-4)15-14-29-35(21-36(44-37(25)29)57-27-12-13-27)56-28-20-32-33(49)23-42(40(52)46-58(53,54)41(2)17-18-41)22-26(42)10-8-6-5-7-9-11-31(39(51)48(32)24-28)43-38(50)30-16-19-47(3)45-30/h8,10,14-16,19,21,26-28,31-32H,5-7,9,11-13,17-18,20,22-24H2,1-4H3,(H,43,50)(H,46,52)/b10-8-/t26-,28+,31-,32-,42+/m0/s1
• InChIKey: KEYGIXQRVOOZBN-DVJQJLCKSA-N
• XLogP: 4.46
• TPSA: 188.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.98
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
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,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58530271) is (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC3CC3)nc2c1C.

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

The InChIKey is KEYGIXQRVOOZBN-DVJQJLCKSA-N. The full InChI is InChI=1S/C42H52N6O9S/c1-25-34(55-4)15-14-29-35(21-36(44-37(25)29)57-27-12-13-27)56-28-20-32-33(49)23-42(40(52)46-58(53,54)41(2)17-18-41)22-26(42)10-8-6-5-7-9-11-31(39(51)48(32)24-28)43-38(50)30-16-19-47(3)45-30/h8,10,14-16,19,21,26-28,31-32H,5-7,9,11-13,17-18,20,22-24H2,1-4H3,(H,43,50)(H,46,52)/b10-8-/t26-,28+,31-,32-,42+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 816.98 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58530271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).