tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C48H63N5O10S — CID 123634324

About tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123634324) has the molecular formula C48H63N5O10S and a molecular weight of 902.12 g/mol. Its IUPAC name is tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123634324
• Molecular Formula: C48H63N5O10S
• Molecular Weight: 902.12 g/mol
• Exact Mass: 901.43
• IUPAC Name: tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc2c1
• InChI: InChI=1S/C48H63N5O10S/c1-28(2)61-33-16-14-31(15-17-33)37-25-40(36-19-18-34(60-9)23-38(36)49-37)62-35-24-39-42(54)51-48(44(56)52-64(58,59)47(8)20-21-47)26-32(48)13-11-10-12-29(3)22-30(4)41(43(55)53(39)27-35)50-45(57)63-46(5,6)7/h11,13-19,23,25,28-30,32,35,39,41H,10,12,20-22,24,26-27H2,1-9H3,(H,50,57)(H,51,54)(H,52,56)
• InChIKey: MTBAARUHCSLXTH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123634324) is tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccc(OC(C)C)cc3)nc2c1.

What is the InChIKey of tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MTBAARUHCSLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N5O10S/c1-28(2)61-33-16-14-31(15-17-33)37-25-40(36-19-18-34(60-9)23-38(36)49-37)62-35-24-39-42(54)51-48(44(56)52-64(58,59)47(8)20-21-47)26-32(48)13-11-10-12-29(3)22-30(4)41(43(55)53(39)27-35)50-45(57)63-46(5,6)7/h11,13-19,23,25,28-30,32,35,39,41H,10,12,20-22,24,26-27H2,1-9H3,(H,50,57)(H,51,54)(H,52,56).

What are the key properties of tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 902.12 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123634324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).