N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide

C28H28ClN5O4 — CID 130221620

IUPACN-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)NC3CCCC3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C28H28ClN5O4/c1-2-33-24-11-9-17(12-21(24)27(37)34(28(33)38)15-16-6-7-16)25(35)32-23-5-3-4-20(23)26(36)31-19-10-8-18(14-30)22(29)13-19/h8-13,16,20,23H,2-7,15H2,1H3,(H,31,36)(H,32,35)
InChIKeyQHEWOEUUXFPCOU-UHFFFAOYSA-N
MW534.02 g/mol
LogP3.66
Rot. Bonds7

About N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide

N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide (PubChem CID 130221620) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
PubChem CID130221620
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC NameN-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)NC3CCCC3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C28H28ClN5O4/c1-2-33-24-11-9-17(12-21(24)27(37)34(28(33)38)15-16-6-7-16)25(35)32-23-5-3-4-20(23)26(36)31-19-10-8-18(14-30)22(29)13-19/h8-13,16,20,23H,2-7,15H2,1H3,(H,31,36)(H,32,35)
InChIKeyQHEWOEUUXFPCOU-UHFFFAOYSA-N
XLogP3.66
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The IUPAC name of N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide (CID 130221620) is N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide is CCn1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)NC3CCCC3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc21.
What is the InChIKey of N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
The InChIKey is QHEWOEUUXFPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-2-33-24-11-9-17(12-21(24)27(37)34(28(33)38)15-16-6-7-16)25(35)32-23-5-3-4-20(23)26(36)31-19-10-8-18(14-30)22(29)13-19/h8-13,16,20,23H,2-7,15H2,1H3,(H,31,36)(H,32,35).
What are the key properties of N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide?
N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide has a molecular weight of 534.02 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide is sourced from PubChem (CID 130221620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).