tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H54N6O10S — CID 90956822

About tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90956822) has the molecular formula C43H54N6O10S and a molecular weight of 847.00 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90956822
• Molecular Formula: C43H54N6O10S
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.36
• IUPAC Name: tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc(-c2cc3cc(N(C)C)ccc3c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1
• InChI: InChI=1S/C43H54N6O10S/c1-42(2,3)59-41(53)45-34-18-20-57-19-8-7-9-28-24-43(28,40(52)47-60(54,55)32-15-16-32)46-37(50)36-23-31(25-49(36)39(34)51)58-38-33-17-12-29(48(4)5)21-27(33)22-35(44-38)26-10-13-30(56-6)14-11-26/h7,9-14,17,21-22,28,31-32,34,36H,8,15-16,18-20,23-25H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)/t28?,31?,34-,36-,43+/m0/s1
• InChIKey: IEDAYMCUAGCSLP-KSVWDROYSA-N
• XLogP: 4.07
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.00
LogP ≤ 5	4.07
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 tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90956822) is tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc(-c2cc3cc(N(C)C)ccc3c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1.

What is the InChIKey of tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is IEDAYMCUAGCSLP-KSVWDROYSA-N. The full InChI is InChI=1S/C43H54N6O10S/c1-42(2,3)59-41(53)45-34-18-20-57-19-8-7-9-28-24-43(28,40(52)47-60(54,55)32-15-16-32)46-37(50)36-23-31(25-49(36)39(34)51)58-38-33-17-12-29(48(4)5)21-27(33)22-35(44-38)26-10-13-30(56-6)14-11-26/h7,9-14,17,21-22,28,31-32,34,36H,8,15-16,18-20,23-25H2,1-6H3,(H,45,53)(H,46,50)(H,47,52)/t28?,31?,34-,36-,43+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 847.00 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90956822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).