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

C31H42N4O4 — CID 178071957

IUPAC4-[8-(1-tert-butylazetidin-3-yl)oxy-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC5CN(C(C)(C)C)C5)c4NC3=O)CC2)ccc1C
InChIInChI=1S/C31H42N4O4/c1-19-8-14-26(39-24-16-34(17-24)31(3,4)5)28-25(19)18-35(30(37)33-28)23-12-9-21(10-13-23)29(36)32-22-11-7-20(2)27(15-22)38-6/h7-8,11,14-15,21,23-24H,9-10,12-13,16-18H2,1-6H3,(H,32,36)(H,33,37)
InChIKeyCZWYQBRFRNEZCF-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.72
Rot. Bonds6

About 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

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 (PubChem CID 178071957) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[8-(1-tert-butylazetidin-3-yl)oxy-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID178071957
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name4-[8-(1-tert-butylazetidin-3-yl)oxy-5-methyl-2-oxo-1,4-dihydroquinazolin-3-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC5CN(C(C)(C)C)C5)c4NC3=O)CC2)ccc1C
InChIInChI=1S/C31H42N4O4/c1-19-8-14-26(39-24-16-34(17-24)31(3,4)5)28-25(19)18-35(30(37)33-28)23-12-9-21(10-13-23)29(36)32-22-11-7-20(2)27(15-22)38-6/h7-8,11,14-15,21,23-24H,9-10,12-13,16-18H2,1-6H3,(H,32,36)(H,33,37)
InChIKeyCZWYQBRFRNEZCF-UHFFFAOYSA-N
XLogP5.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC(=O)C2CCC(N3Cc4c(C)ccc(OC5CN(C(C)(C)C)C5)c4NC3=O)CC2)ccc1C.
What is the InChIKey of 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?
The InChIKey is CZWYQBRFRNEZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-19-8-14-26(39-24-16-34(17-24)31(3,4)5)28-25(19)18-35(30(37)33-28)23-12-9-21(10-13-23)29(36)32-22-11-7-20(2)27(15-22)38-6/h7-8,11,14-15,21,23-24H,9-10,12-13,16-18H2,1-6H3,(H,32,36)(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 534.70 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178071957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).