2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one

C21H31N3O2 — CID 163745445

IUPAC2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
SMILESCCCC(c1nc2cc(CO)ccc2c(=O)n1C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H31N3O2/c1-5-6-19(24-11-14(2)9-15(3)12-24)20-22-18-10-16(13-25)7-8-17(18)21(26)23(20)4/h7-8,10,14-15,19,25H,5-6,9,11-13H2,1-4H3/t14-,15+,19?
InChIKeyLLLSVTIKTURPBH-RTHVDDQRSA-N
MW357.50 g/mol
LogP3.24
Rot. Bonds5

About 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one

2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one (PubChem CID 163745445) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
PubChem CID163745445
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
SMILESCCCC(c1nc2cc(CO)ccc2c(=O)n1C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H31N3O2/c1-5-6-19(24-11-14(2)9-15(3)12-24)20-22-18-10-16(13-25)7-8-17(18)21(26)23(20)4/h7-8,10,14-15,19,25H,5-6,9,11-13H2,1-4H3/t14-,15+,19?
InChIKeyLLLSVTIKTURPBH-RTHVDDQRSA-N
XLogP3.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one with MolForge

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Related Compounds

2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 148933490
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105
2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one
CID 149219072
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one
CID 163587669
2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]quinazolin-4-one
CID 163494098
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
3-methyl-2-[1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714658

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one (CID 163745445) is 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one is CCCC(c1nc2cc(CO)ccc2c(=O)n1C)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one?
The InChIKey is LLLSVTIKTURPBH-RTHVDDQRSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-5-6-19(24-11-14(2)9-15(3)12-24)20-22-18-10-16(13-25)7-8-17(18)21(26)23(20)4/h7-8,10,14-15,19,25H,5-6,9,11-13H2,1-4H3/t14-,15+,19?.
What are the key properties of 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one?
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one has a molecular weight of 357.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 163745445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).