N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide

C27H28BrClN4O4 — CID 130220870

IUPACN-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCC[C@H]3C(=O)Nc3ccc(Br)c(Cl)c3)ccc21
InChIInChI=1S/C27H28BrClN4O4/c1-2-32-23-11-8-16(12-19(23)26(36)33(27(32)37)14-15-6-7-15)24(34)31-22-5-3-4-18(22)25(35)30-17-9-10-20(28)21(29)13-17/h8-13,15,18,22H,2-7,14H2,1H3,(H,30,35)(H,31,34)/t18-,22+/m1/s1
InChIKeyRZXAZMGHZIKJCZ-GCJKJVERSA-N
MW587.90 g/mol
LogP4.55
Rot. Bonds7

About N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide

N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide (PubChem CID 130220870) has the molecular formula C27H28BrClN4O4 and a molecular weight of 587.90 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
PubChem CID130220870
Molecular FormulaC27H28BrClN4O4
Molecular Weight587.90 g/mol
Exact Mass586.10
IUPAC NameN-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCC[C@H]3C(=O)Nc3ccc(Br)c(Cl)c3)ccc21
InChIInChI=1S/C27H28BrClN4O4/c1-2-32-23-11-8-16(12-19(23)26(36)33(27(32)37)14-15-6-7-15)24(34)31-22-5-3-4-18(22)25(35)30-17-9-10-20(28)21(29)13-17/h8-13,15,18,22H,2-7,14H2,1H3,(H,30,35)(H,31,34)/t18-,22+/m1/s1
InChIKeyRZXAZMGHZIKJCZ-GCJKJVERSA-N
XLogP4.55
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide (CID 130220870) is N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide is CCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCC[C@H]3C(=O)Nc3ccc(Br)c(Cl)c3)ccc21.
What is the InChIKey of N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The InChIKey is RZXAZMGHZIKJCZ-GCJKJVERSA-N. The full InChI is InChI=1S/C27H28BrClN4O4/c1-2-32-23-11-8-16(12-19(23)26(36)33(27(32)37)14-15-6-7-15)24(34)31-22-5-3-4-18(22)25(35)30-17-9-10-20(28)21(29)13-17/h8-13,15,18,22H,2-7,14H2,1H3,(H,30,35)(H,31,34)/t18-,22+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide has a molecular weight of 587.90 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide is sourced from PubChem (CID 130220870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).