3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one

C28H30ClN3O3 — CID 123824341

IUPAC3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
SMILESO=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ccc(Cl)cn3)cnc2c1
InChIInChI=1S/C28H30ClN3O3/c29-21-9-10-22(30-16-21)15-27(34)25(12-18-4-2-1-3-5-18)32-17-31-24-14-20(8-11-23(24)28(32)35)26(33)13-19-6-7-19/h8-11,14,16-19,25H,1-7,12-13,15H2
InChIKeyKZLPIZAXNFDUFN-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.75
Rot. Bonds9

About 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one

3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one (PubChem CID 123824341) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
PubChem CID123824341
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
SMILESO=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ccc(Cl)cn3)cnc2c1
InChIInChI=1S/C28H30ClN3O3/c29-21-9-10-22(30-16-21)15-27(34)25(12-18-4-2-1-3-5-18)32-17-31-24-14-20(8-11-23(24)28(32)35)26(33)13-19-6-7-19/h8-11,14,16-19,25H,1-7,12-13,15H2
InChIKeyKZLPIZAXNFDUFN-UHFFFAOYSA-N
XLogP5.75
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one
CID 123897932
7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123173973
methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
CID 123347575
6-[(3S)-4-cyclohexyl-3-(6-ethyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxamide
CID 123521465
methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
CID 123830747
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123725788
N-(5-chloro-2-pyridinyl)-3-cyclohexyl-2-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)propanamide
CID 24744219
7-cyclopentylsulfonyl-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123234551
3-[(2S)-1-cyclopentyl-4-(5-methyl-2-pyridinyl)-3-oxobutan-2-yl]-6-methylpyrimidin-4-one
CID 58284079
3-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-6-fluoroquinazolin-4-one
CID 123598235
methyl 6-[3-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)-2-oxo-4-(oxolan-2-yl)butyl]pyridine-3-carboxylate
CID 123594392
3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
CID 57461531

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one (CID 123824341) is 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one is O=C(CC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ccc(Cl)cn3)cnc2c1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one?
The InChIKey is KZLPIZAXNFDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c29-21-9-10-22(30-16-21)15-27(34)25(12-18-4-2-1-3-5-18)32-17-31-24-14-20(8-11-23(24)28(32)35)26(33)13-19-6-7-19/h8-11,14,16-19,25H,1-7,12-13,15H2.
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one?
3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one has a molecular weight of 492.02 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one is sourced from PubChem (CID 123824341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).