tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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

C39H50ClN7O8S — CID 90127991

About tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 90127991) has the molecular formula C39H50ClN7O8S and a molecular weight of 812.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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: 90127991
• Molecular Formula: C39H50ClN7O8S
• Molecular Weight: 812.39 g/mol
• Exact Mass: 811.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4nccn4c4ccc(Cl)cc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C39H50ClN7O8S/c1-22-9-7-8-10-24-20-39(24,34(50)45-56(52,53)38(6)13-14-38)44-31(48)29-19-26(21-47(29)33(49)30(23(2)17-22)42-36(51)55-37(3,4)5)54-32-27-18-25(40)11-12-28(27)46-16-15-41-35(46)43-32/h8,10-12,15-16,18,22-24,26,29-30H,7,9,13-14,17,19-21H2,1-6H3,(H,42,51)(H,44,48)(H,45,50)/b10-8-/t22-,23+,24+,26+,29-,30-,39+/m0/s1
• InChIKey: PMMOSZKCQVDEPE-PGOBWDKZSA-N
• XLogP: 4.66
• TPSA: 190.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.39
LogP ≤ 5	4.66
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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 90127991) is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4nccn4c4ccc(Cl)cc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 PMMOSZKCQVDEPE-PGOBWDKZSA-N. The full InChI is InChI=1S/C39H50ClN7O8S/c1-22-9-7-8-10-24-20-39(24,34(50)45-56(52,53)38(6)13-14-38)44-31(48)29-19-26(21-47(29)33(49)30(23(2)17-22)42-36(51)55-37(3,4)5)54-32-27-18-25(40)11-12-28(27)46-16-15-41-35(46)43-32/h8,10-12,15-16,18,22-24,26,29-30H,7,9,13-14,17,19-21H2,1-6H3,(H,42,51)(H,44,48)(H,45,50)/b10-8-/t22-,23+,24+,26+,29-,30-,39+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 812.39 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-chloroimidazo[1,2-a]quinazolin-5-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 90127991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).