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

C38H47N7O10S — CID 90908154

About tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90908154) has the molecular formula C38H47N7O10S and a molecular weight of 793.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90908154
• Molecular Formula: C38H47N7O10S
• Molecular Weight: 793.90 g/mol
• Exact Mass: 793.31
• IUPAC Name: tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(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)nc(-n3cccn3)cc2c1
• InChI: InChI=1S/C38H47N7O10S/c1-37(2,3)55-36(49)40-29-13-17-53-16-6-5-8-24-21-38(24,35(48)43-56(50,51)27-10-11-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-12-9-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45/h5,7-9,12,14-15,18-19,24,26-27,29-30H,6,10-11,13,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t24?,26?,29-,30-,38+/m0/s1
• InChIKey: IUWOTFDAEGUBAA-CZUUKJJNSA-N
• XLogP: 2.52
• TPSA: 209.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.90
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90908154) is tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(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)nc(-n3cccn3)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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 IUWOTFDAEGUBAA-CZUUKJJNSA-N. The full InChI is InChI=1S/C38H47N7O10S/c1-37(2,3)55-36(49)40-29-13-17-53-16-6-5-8-24-21-38(24,35(48)43-56(50,51)27-10-11-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-12-9-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45/h5,7-9,12,14-15,18-19,24,26-27,29-30H,6,10-11,13,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t24?,26?,29-,30-,38+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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-methoxy-3-pyrazol-1-ylisoquinolin-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 793.90 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-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 90908154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).