6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

C30H33ClN2O7 — CID 136593528

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C30H33ClN2O7/c1-37-24-9-8-17(12-21(24)31)10-11-30(18-6-4-5-7-18)16-23(34)20(29(36)40-30)14-27-32-22-15-26(39-3)25(38-2)13-19(22)28(35)33-27/h8-9,12-13,15,18,20H,4-7,10-11,14,16H2,1-3H3,(H,32,33,35)
InChIKeyVDJSRJWFHCIVSM-UHFFFAOYSA-N
MW569.05 g/mol
LogP4.84
Rot. Bonds9

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136593528) has the molecular formula C30H33ClN2O7 and a molecular weight of 569.05 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
PubChem CID136593528
Molecular FormulaC30H33ClN2O7
Molecular Weight569.05 g/mol
Exact Mass568.20
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C30H33ClN2O7/c1-37-24-9-8-17(12-21(24)31)10-11-30(18-6-4-5-7-18)16-23(34)20(29(36)40-30)14-27-32-22-15-26(39-3)25(38-2)13-19(22)28(35)33-27/h8-9,12-13,15,18,20H,4-7,10-11,14,16H2,1-3H3,(H,32,33,35)
InChIKeyVDJSRJWFHCIVSM-UHFFFAOYSA-N
XLogP4.84
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.05
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 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) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is VDJSRJWFHCIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O7/c1-37-24-9-8-17(12-21(24)31)10-11-30(18-6-4-5-7-18)16-23(34)20(29(36)40-30)14-27-32-22-15-26(39-3)25(38-2)13-19(22)28(35)33-27/h8-9,12-13,15,18,20H,4-7,10-11,14,16H2,1-3H3,(H,32,33,35).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 569.05 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136593528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).