(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H46N4O7S — CID 71005133

About (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005133) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71005133
• Molecular Formula: C35H46N4O7S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.31
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)nccc2c1
• InChI: InChI=1S/C35H46N4O7S/c1-21(2)45-26-9-12-29-24(17-26)13-14-36-33(29)46-27-18-30-32(41)37-35(34(42)38-47(43,44)28-10-11-28)19-25(35)8-6-5-7-22(3)15-23(4)16-31(40)39(30)20-27/h6,8-9,12-14,17,21-23,25,27-28,30H,5,7,10-11,15-16,18-20H2,1-4H3,(H,37,41)(H,38,42)/b8-6-/t22-,23+,25+,27+,30-,35+/m0/s1
• InChIKey: LUOVBSCCGSCBSU-UYEQHNJLSA-N
• XLogP: 4.26
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005133) is (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)Oc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)CC(=O)N4C3)nccc2c1.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LUOVBSCCGSCBSU-UYEQHNJLSA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-21(2)45-26-9-12-29-24(17-26)13-14-36-33(29)46-27-18-30-32(41)37-35(34(42)38-47(43,44)28-10-11-28)19-25(35)8-6-5-7-22(3)15-23(4)16-31(40)39(30)20-27/h6,8-9,12-14,17,21-23,25,27-28,30H,5,7,10-11,15-16,18-20H2,1-4H3,(H,37,41)(H,38,42)/b8-6-/t22-,23+,25+,27+,30-,35+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).