(1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C34H45N5O8S — CID 70979263

About (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70979263) has the molecular formula C34H45N5O8S and a molecular weight of 683.83 g/mol. Its IUPAC name is (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 70979263
• Molecular Formula: C34H45N5O8S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.30
• IUPAC Name: (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CO)CC5)C[C@H]4C=CCC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C34H45N5O8S/c1-20-8-4-5-9-22-16-34(22,32(43)38-48(44,45)33(19-40)12-13-33)37-29(41)26-15-23(18-39(26)31(42)28(35)21(2)14-20)47-30-25-11-7-6-10-24(25)27(46-3)17-36-30/h5-7,9-11,17,20-23,26,28,40H,4,8,12-16,18-19,35H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-,22-,23-,26+,28+,34-/m1/s1
• InChIKey: PCFZCORKLCXUCL-OQCFRGHNSA-N
• XLogP: 1.78
• TPSA: 190.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70979263) is (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CO)CC5)C[C@H]4C=CCC[C@@H](C)C[C@@H](C)[C@H](N)C(=O)N3C2)c2ccccc12.

What is the InChIKey of (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PCFZCORKLCXUCL-OQCFRGHNSA-N. The full InChI is InChI=1S/C34H45N5O8S/c1-20-8-4-5-9-22-16-34(22,32(43)38-48(44,45)33(19-40)12-13-33)37-29(41)26-15-23(18-39(26)31(42)28(35)21(2)14-20)47-30-25-11-7-6-10-24(25)27(46-3)17-36-30/h5-7,9-11,17,20-23,26,28,40H,4,8,12-16,18-19,35H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-,22-,23-,26+,28+,34-/m1/s1.

What are the key properties of (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,11R,13R,14S,18R)-14-amino-N-[1-(hydroxymethyl)cyclopropyl]sulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70979263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).