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

C21H23N3O3 — CID 135951577

IUPAC6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCC[C@H]3c3ccccc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O3/c1-26-18-11-15-16(12-19(18)27-2)22-20(23-21(15)25)13-24-10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,25)/t17-/m0/s1
InChIKeyLHRHNANHYUDZBS-KRWDZBQOSA-N
MW365.43 g/mol
LogP3.28
Rot. Bonds5

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

6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135951577) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135951577
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCC[C@H]3c3ccccc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H23N3O3/c1-26-18-11-15-16(12-19(18)27-2)22-20(23-21(15)25)13-24-10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,25)/t17-/m0/s1
InChIKeyLHRHNANHYUDZBS-KRWDZBQOSA-N
XLogP3.28
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-(hydroxymethyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135933558
(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
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135843393
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731448
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136688095
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
1-methyl-6-[[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822036
6-chloro-2-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135812515
methyl 4-oxo-2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135883423

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (CID 135951577) is 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is COc1cc2nc(CN3CCC[C@H]3c3ccccc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is LHRHNANHYUDZBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-18-11-15-16(12-19(18)27-2)22-20(23-21(15)25)13-24-10-6-9-17(24)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10,13H2,1-2H3,(H,22,23,25)/t17-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 365.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135951577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).