tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate

C28H33ClN4O4 — CID 69475326

About tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate

tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate (PubChem CID 69475326) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate
• PubChem CID: 69475326
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate
• SMILES: C=CC(=O)N(CCNC(=O)OC(C)(C)C)C(CC)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C28H33ClN4O4/c1-6-23(32(24(34)7-2)16-15-30-27(36)37-28(3,4)5)25-31-22-17-20(29)13-14-21(22)26(35)33(25)18-19-11-9-8-10-12-19/h7-14,17,23H,2,6,15-16,18H2,1,3-5H3,(H,30,36)
• InChIKey: PSYJPMZTRYOSIX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate (CID 69475326) is tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate is C=CC(=O)N(CCNC(=O)OC(C)(C)C)C(CC)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate?

The InChIKey is PSYJPMZTRYOSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-6-23(32(24(34)7-2)16-15-30-27(36)37-28(3,4)5)25-31-22-17-20(29)13-14-21(22)26(35)33(25)18-19-11-9-8-10-12-19/h7-14,17,23H,2,6,15-16,18H2,1,3-5H3,(H,30,36).

What are the key properties of tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate?

tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate has a molecular weight of 525.05 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate is sourced from PubChem (CID 69475326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).