2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one

C44H48N6O7 — CID 158342297

IUPAC2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(CO)cc2nc(-c3ccc(C4CCN(C(C)=O)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCNCC4)cc3)[nH]c(=O)c12
InChIInChI=1S/C23H25N3O4.C21H23N3O3/c1-14(28)26-9-7-17(8-10-26)16-3-5-18(6-4-16)22-24-19-11-15(13-27)12-20(30-2)21(19)23(29)25-22;1-27-18-11-13(12-25)10-17-19(18)21(26)24-20(23-17)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,24,25,29);2-5,10-11,15,22,25H,6-9,12H2,1H3,(H,23,24,26)
InChIKeyGRHPOFIRQSKWFN-UHFFFAOYSA-N
MW772.90 g/mol
LogP5.37
Rot. Bonds8

About 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one

2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one (PubChem CID 158342297) has the molecular formula C44H48N6O7 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
PubChem CID158342297
Molecular FormulaC44H48N6O7
Molecular Weight772.90 g/mol
Exact Mass772.36
IUPAC Name2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(CO)cc2nc(-c3ccc(C4CCN(C(C)=O)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCNCC4)cc3)[nH]c(=O)c12
InChIInChI=1S/C23H25N3O4.C21H23N3O3/c1-14(28)26-9-7-17(8-10-26)16-3-5-18(6-4-16)22-24-19-11-15(13-27)12-20(30-2)21(19)23(29)25-22;1-27-18-11-13(12-25)10-17-19(18)21(26)24-20(23-17)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,24,25,29);2-5,10-11,15,22,25H,6-9,12H2,1H3,(H,23,24,26)
InChIKeyGRHPOFIRQSKWFN-UHFFFAOYSA-N
XLogP5.37
TPSA182.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
CID 160845967
1-(4-phenylpiperidin-1-yl)ethanone;4-piperidin-4-ylbenzoic acid
CID 158544804
N-[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]benzamide
CID 135939097
2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135939108
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 166633689
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134240918
1-[2-[[7-(4-piperidin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178700
4-[3-methoxy-4-(methoxymethyl)phenyl]piperidine
CID 117343039
N-[2-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-(2-hydroxyethoxy)-3-pyridinyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 137051730
4-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379727
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one (CID 158342297) is 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one is COc1cc(CO)cc2nc(-c3ccc(C4CCN(C(C)=O)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCNCC4)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?
The InChIKey is GRHPOFIRQSKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.C21H23N3O3/c1-14(28)26-9-7-17(8-10-26)16-3-5-18(6-4-16)22-24-19-11-15(13-27)12-20(30-2)21(19)23(29)25-22;1-27-18-11-13(12-25)10-17-19(18)21(26)24-20(23-17)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,24,25,29);2-5,10-11,15,22,25H,6-9,12H2,1H3,(H,23,24,26).
What are the key properties of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?
2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one has a molecular weight of 772.90 g/mol, XLogP of 5.37, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 158342297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).