tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

C24H24Cl2N4O4 — CID 139556617

About tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid

tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (PubChem CID 139556617) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
• PubChem CID: 139556617
• Molecular Formula: C24H24Cl2N4O4
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)C1CC1
• InChI: InChI=1S/C24H24Cl2N4O4/c1-24(2,3)30(23(33)34)19(12-7-8-12)21-28-18-16(26)10-9-15(25)17(18)22(32)29(21)14-6-4-5-13(11-14)20(27)31/h4-6,9-12,19H,7-8H2,1-3H3,(H2,27,31)(H,33,34)/t19-/m0/s1
• InChIKey: MZQAHBBHCOBRSO-IBGZPJMESA-N
• XLogP: 5.02
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?

The IUPAC name of tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid (CID 139556617) is tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)C1CC1.

What is the InChIKey of tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?

The InChIKey is MZQAHBBHCOBRSO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-24(2,3)30(23(33)34)19(12-7-8-12)21-28-18-16(26)10-9-15(25)17(18)22(32)29(21)14-6-4-5-13(11-14)20(27)31/h4-6,9-12,19H,7-8H2,1-3H3,(H2,27,31)(H,33,34)/t19-/m0/s1.

What are the key properties of tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid?

tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid has a molecular weight of 503.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid is sourced from PubChem (CID 139556617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).