4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide

C32H44N4O4 — CID 178072029

IUPAC4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC(C5CNC5)C(C)(C)C)c4NC3=O)CC2)ccc1C
InChIInChI=1S/C32H44N4O4/c1-19-8-14-26(40-29(32(3,4)5)22-16-33-17-22)28-25(19)18-36(31(38)35-28)24-12-9-21(10-13-24)30(37)34-23-11-7-20(2)27(15-23)39-6/h7-8,11,14-15,21-22,24,29,33H,9-10,12-13,16-18H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyJCVYTVGBDMBHKH-UHFFFAOYSA-N
MW548.73 g/mol
LogP5.87
Rot. Bonds7

About 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide

4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 178072029) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID178072029
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC(C5CNC5)C(C)(C)C)c4NC3=O)CC2)ccc1C
InChIInChI=1S/C32H44N4O4/c1-19-8-14-26(40-29(32(3,4)5)22-16-33-17-22)28-25(19)18-36(31(38)35-28)24-12-9-21(10-13-24)30(37)34-23-11-7-20(2)27(15-23)39-6/h7-8,11,14-15,21-22,24,29,33H,9-10,12-13,16-18H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyJCVYTVGBDMBHKH-UHFFFAOYSA-N
XLogP5.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[8-(1-tert-butylazetidin-3-yl)oxy-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
CID 178071957
1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
CID 178072008
4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
CID 147015751
N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
N-(4-methoxy-3-methylphenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)cyclohexane-1-carboxamide
CID 153337742
N-(3-methyl-4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 98034216
N-(3-methoxy-4-methylphenyl)-4-[4-[methyl-[2-(methylamino)ethyl]amino]-2-oxo-3H-benzimidazol-1-yl]cyclohexane-1-carboxamide
CID 153337751
1-(3,4-dimethoxybenzoyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 113006445
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090
N-(3,4-dimethoxyphenyl)-4-methoxycyclohexane-1-carboxamide
CID 112521544
N-[3-(difluoromethoxy)-4-methylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119786762
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]piperidine-4-carboxamide
CID 119314646

Frequently Asked Questions

What is the IUPAC name of 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (CID 178072029) is 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is COc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC(C5CNC5)C(C)(C)C)c4NC3=O)CC2)ccc1C.
What is the InChIKey of 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is JCVYTVGBDMBHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-19-8-14-26(40-29(32(3,4)5)22-16-33-17-22)28-25(19)18-36(31(38)35-28)24-12-9-21(10-13-24)30(37)34-23-11-7-20(2)27(15-23)39-6/h7-8,11,14-15,21-22,24,29,33H,9-10,12-13,16-18H2,1-6H3,(H,34,37)(H,35,38).
What are the key properties of 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[1-(azetidin-3-yl)-2,2-dimethylpropoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 178072029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).