6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

C29H31ClN2O6 — CID 136502095

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C29H31ClN2O6/c1-36-24-15-25(37-2)21(30)13-17(24)11-12-29(18-7-3-4-8-18)16-23(33)20(28(35)38-29)14-26-31-22-10-6-5-9-19(22)27(34)32-26/h5-6,9-10,13,15,18,20H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,32,34)
InChIKeyGQOYGAWOHZVWCI-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.83
Rot. Bonds8

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136502095) has the molecular formula C29H31ClN2O6 and a molecular weight of 539.03 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
PubChem CID136502095
Molecular FormulaC29H31ClN2O6
Molecular Weight539.03 g/mol
Exact Mass538.19
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C29H31ClN2O6/c1-36-24-15-25(37-2)21(30)13-17(24)11-12-29(18-7-3-4-8-18)16-23(33)20(28(35)38-29)14-26-31-22-10-6-5-9-19(22)27(34)32-26/h5-6,9-10,13,15,18,20H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,32,34)
InChIKeyGQOYGAWOHZVWCI-UHFFFAOYSA-N
XLogP4.83
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-({6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl}methyl)-6,7-dimethoxyquinazolin-4(3H)-one
CID 136152588
2-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]methyl]-3H-quinazolin-4-one
CID 136152589
2-({6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl}methyl)quinazolin-4(3H)-one
CID 136152594
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 136489330
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 136493752
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136593528
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136648836
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136652625
(1'S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-4'-((2-(4-oxoquinazolin-3(4H)-yl)ethyl)amino)-3H-spiro[benzofuran-2,1'-cyclohex[3]ene]-2',3-dione
CID 127253436
(1'S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-4'-((3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino)-3H-spiro[benzofuran-2,1'-cyclohex[3]ene]-2',3-dione
CID 127253535
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 135568637
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 135568638

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (CID 136502095) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4c(=O)[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is GQOYGAWOHZVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O6/c1-36-24-15-25(37-2)21(30)13-17(24)11-12-29(18-7-3-4-8-18)16-23(33)20(28(35)38-29)14-26-31-22-10-6-5-9-19(22)27(34)32-26/h5-6,9-10,13,15,18,20H,3-4,7-8,11-12,14,16H2,1-2H3,(H,31,32,34).
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 539.03 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136502095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).