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

C46H60N6O10S — CID 123687839

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

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123687839) has the molecular formula C46H60N6O10S and a molecular weight of 889.08 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123687839
• Molecular Formula: C46H60N6O10S
• Molecular Weight: 889.08 g/mol
• Exact Mass: 888.41
• IUPAC Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-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)C6CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)nc2c1
• InChI: InChI=1S/C46H60N6O10S/c1-26(2)60-31-15-13-29(14-16-31)39-47-36-22-32(59-8)17-20-35(36)41(49-39)61-33-23-37-40(53)50-46(43(55)51-63(57,58)34-18-19-34)24-30(46)12-10-9-11-27(3)21-28(4)38(42(54)52(37)25-33)48-44(56)62-45(5,6)7/h10,12-17,20,22,26-28,30,33-34,37-38H,9,11,18-19,21,23-25H2,1-8H3,(H,48,56)(H,50,53)(H,51,55)
• InChIKey: QASJVORNOMBNFW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.08
LogP ≤ 5	5.83
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-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123687839) is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-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-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-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)C6CC6)CC5C=CCCC(C)CC(C)C(NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)nc2c1.

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

The InChIKey is QASJVORNOMBNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6O10S/c1-26(2)60-31-15-13-29(14-16-31)39-47-36-22-32(59-8)17-20-35(36)41(49-39)61-33-23-37-40(53)50-46(43(55)51-63(57,58)34-18-19-34)24-30(46)12-10-9-11-27(3)21-28(4)38(42(54)52(37)25-33)48-44(56)62-45(5,6)7/h10,12-17,20,22,26-28,30,33-34,37-38H,9,11,18-19,21,23-25H2,1-8H3,(H,48,56)(H,50,53)(H,51,55).

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

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 889.08 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123687839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).