[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

C27H32N4O2 — CID 42272816

IUPAC[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1
InChIInChI=1S/C27H32N4O2/c1-18-10-11-23-22(17-18)19(2)28-27(29-23)30-15-12-20(13-16-30)26(32)31-14-6-8-24(31)21-7-4-5-9-25(21)33-3/h4-5,7,9-11,17,20,24H,6,8,12-16H2,1-3H3/t24-/m1/s1
InChIKeyLMSSBQAPZKHTJZ-XMMPIXPASA-N
MW444.58 g/mol
LogP4.84
Rot. Bonds4

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

[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 42272816) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID42272816
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1
InChIInChI=1S/C27H32N4O2/c1-18-10-11-23-22(17-18)19(2)28-27(29-23)30-15-12-20(13-16-30)26(32)31-14-6-8-24(31)21-7-4-5-9-25(21)33-3/h4-5,7,9-11,17,20,24H,6,8,12-16H2,1-3H3/t24-/m1/s1
InChIKeyLMSSBQAPZKHTJZ-XMMPIXPASA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42438154
[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 42458221
methyl 2-[[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]-methylamino]acetate
CID 118755153
(3-aminocyclopentyl)-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119771459
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929
1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxylic acid
CID 118759012
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
N-(4-bromophenyl)-1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxamide
CID 4729103
N-[(2,6-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
CID 45242627
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 42272816) is [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccccc1[C@H]1CCCN1C(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1.
What is the InChIKey of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is LMSSBQAPZKHTJZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-10-11-23-22(17-18)19(2)28-27(29-23)30-15-12-20(13-16-30)26(32)31-14-6-8-24(31)21-7-4-5-9-25(21)33-3/h4-5,7,9-11,17,20,24H,6,8,12-16H2,1-3H3/t24-/m1/s1.
What are the key properties of [1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 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]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42272816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).