2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C17H23N3O4 — CID 135933558

IUPAC2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCCC[C@H]3CO)[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H23N3O4/c1-23-14-7-12-13(8-15(14)24-2)18-16(19-17(12)22)9-20-6-4-3-5-11(20)10-21/h7-8,11,21H,3-6,9-10H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyXLXIUBZGGIBJGO-NSHDSACASA-N
MW333.39 g/mol
LogP1.29
Rot. Bonds5

About 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135933558) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135933558
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCCC[C@H]3CO)[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H23N3O4/c1-23-14-7-12-13(8-15(14)24-2)18-16(19-17(12)22)9-20-6-4-3-5-11(20)10-21/h7-8,11,21H,3-6,9-10H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyXLXIUBZGGIBJGO-NSHDSACASA-N
XLogP1.29
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

(2R)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 135952066
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
N-cyclohexyl-4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 135938889
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136826347
6,7-dimethoxy-2-[[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136703844
ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 135767708
ethyl (3R)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 135767706
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135877359

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135933558) is 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCCC[C@H]3CO)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is XLXIUBZGGIBJGO-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O4/c1-23-14-7-12-13(8-15(14)24-2)18-16(19-17(12)22)9-20-6-4-3-5-11(20)10-21/h7-8,11,21H,3-6,9-10H2,1-2H3,(H,18,19,22)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 333.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135933558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).