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

C27H34N4O4 — CID 178072008

IUPAC1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(N3Cc4c(C)ccc(OC5CNC5)c4NC3=O)CCCCC2)ccc1C
InChIInChI=1S/C27H34N4O4/c1-17-8-10-22(35-20-14-28-15-20)24-21(17)16-31(26(33)30-24)27(11-5-4-6-12-27)25(32)29-19-9-7-18(2)23(13-19)34-3/h7-10,13,20,28H,4-6,11-12,14-16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyDJGPENSHAUCRFH-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.35
Rot. Bonds6

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

1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 178072008) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID178072008
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(N3Cc4c(C)ccc(OC5CNC5)c4NC3=O)CCCCC2)ccc1C
InChIInChI=1S/C27H34N4O4/c1-17-8-10-22(35-20-14-28-15-20)24-21(17)16-31(26(33)30-24)27(11-5-4-6-12-27)25(32)29-19-9-7-18(2)23(13-19)34-3/h7-10,13,20,28H,4-6,11-12,14-16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyDJGPENSHAUCRFH-UHFFFAOYSA-N
XLogP4.35
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(hydrazinecarbonyl)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 178071988
1-[7-[2-(dimethylamino)ethoxy]-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
CID 178072000
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
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
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-(4-cyclopentyloxy-3-methylphenyl)-1-methoxycycloheptane-1-carboxamide
CID 100705112
1-amino-N-(3,4-dimethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119263106
N-(3-methylphenyl)-1-(2-oxoazetidin-1-yl)cyclohexane-1-carboxamide
CID 691768
1-(2-chlorophenyl)-N-(4-methoxy-3-methylphenyl)cyclohexane-1-carboxamide
CID 100676610
1-amino-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119264839
1-cyano-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 29240913
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866

Frequently Asked Questions

What is the IUPAC name of 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (CID 178072008) is 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is COc1cc(NC(=O)C2(N3Cc4c(C)ccc(OC5CNC5)c4NC3=O)CCCCC2)ccc1C.
What is the InChIKey of 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is DJGPENSHAUCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17-8-10-22(35-20-14-28-15-20)24-21(17)16-31(26(33)30-24)27(11-5-4-6-12-27)25(32)29-19-9-7-18(2)23(13-19)34-3/h7-10,13,20,28H,4-6,11-12,14-16H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(azetidin-3-yloxy)-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 178072008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).