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

C36H49N5O7S — CID 56968034

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

(1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 56968034) has the molecular formula C36H49N5O7S and a molecular weight of 695.88 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 56968034
• Molecular Formula: C36H49N5O7S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.34
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-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](N)C(=O)N4C3)cc(C(C)C)nc2c1C
• InChI: InChI=1S/C36H49N5O7S/c1-21(2)27-18-30(25-13-14-29(47-5)22(3)31(25)38-27)48-24-17-28-32(42)39-36(34(44)40-49(45,46)35(4)15-16-35)19-23(36)11-9-7-6-8-10-12-26(37)33(43)41(28)20-24/h9,11,13-14,18,21,23-24,26,28H,6-8,10,12,15-17,19-20,37H2,1-5H3,(H,39,42)(H,40,44)/b11-9-/t23-,24-,26+,28+,36-/m1/s1
• InChIKey: YOYSIBNITRQPLB-HHUIMOHFSA-N
• XLogP: 3.74
• TPSA: 170.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 56968034) is (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-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)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-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](N)C(=O)N4C3)cc(C(C)C)nc2c1C.

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

The InChIKey is YOYSIBNITRQPLB-HHUIMOHFSA-N. The full InChI is InChI=1S/C36H49N5O7S/c1-21(2)27-18-30(25-13-14-29(47-5)22(3)31(25)38-27)48-24-17-28-32(42)39-36(34(44)40-49(45,46)35(4)15-16-35)19-23(36)11-9-7-6-8-10-12-26(37)33(43)41(28)20-24/h9,11,13-14,18,21,23-24,26,28H,6-8,10,12,15-17,19-20,37H2,1-5H3,(H,39,42)(H,40,44)/b11-9-/t23-,24-,26+,28+,36-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 695.88 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 56968034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).