[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C21H28N4O2 — CID 42458221

IUPAC[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)nc(C)c2c1
InChIInChI=1S/C21H28N4O2/c1-14-5-6-19-18(12-14)15(2)22-21(23-19)24-10-7-16(8-11-24)20(27)25-9-3-4-17(25)13-26/h5-6,12,16-17,26H,3-4,7-11,13H2,1-2H3/t17-/m0/s1
InChIKeyZZXUHANATFLCOR-KRWDZBQOSA-N
MW368.48 g/mol
LogP2.45
Rot. Bonds3

About [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 42458221) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID42458221
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)nc(C)c2c1
InChIInChI=1S/C21H28N4O2/c1-14-5-6-19-18(12-14)15(2)22-21(23-19)24-10-7-16(8-11-24)20(27)25-9-3-4-17(25)13-26/h5-6,12,16-17,26H,3-4,7-11,13H2,1-2H3/t17-/m0/s1
InChIKeyZZXUHANATFLCOR-KRWDZBQOSA-N
XLogP2.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42272816
[(2S)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-yl]methanone
CID 26279760
methyl 2-[[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]-methylamino]acetate
CID 118755153
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
(2R)-1-[[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino]butan-2-ol
CID 42435274
6-fluoro-4-methyl-2-piperidin-1-ylquinazoline
CID 139333383
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42438154
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 42458221) is [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1ccc2nc(N3CCC(C(=O)N4CCC[C@H]4CO)CC3)nc(C)c2c1.
What is the InChIKey of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZZXUHANATFLCOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-5-6-19-18(12-14)15(2)22-21(23-19)24-10-7-16(8-11-24)20(27)25-9-3-4-17(25)13-26/h5-6,12,16-17,26H,3-4,7-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).