[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

C27H32N4O2 — CID 42438154

IUPAC[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)[C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1
InChIInChI=1S/C27H32N4O2/c1-18-12-13-21-19(2)28-27(29-23(21)16-18)30-14-6-8-20(17-30)26(32)31-15-7-10-24(31)22-9-4-5-11-25(22)33-3/h4-5,9,11-13,16,20,24H,6-8,10,14-15,17H2,1-3H3/t20-,24+/m0/s1
InChIKeyIXLLIMGRBARQMH-GBXCKJPGSA-N
MW444.58 g/mol
LogP4.84
Rot. Bonds4

About [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone

[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 42438154) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID42438154
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1[C@H]1CCCN1C(=O)[C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1
InChIInChI=1S/C27H32N4O2/c1-18-12-13-21-19(2)28-27(29-23(21)16-18)30-14-6-8-20(17-30)26(32)31-15-7-10-24(31)22-9-4-5-11-25(22)33-3/h4-5,9,11-13,16,20,24H,6-8,10,14-15,17H2,1-3H3/t20-,24+/m0/s1
InChIKeyIXLLIMGRBARQMH-GBXCKJPGSA-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

[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42272816
1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 45172556
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanone
CID 45185896
1-[(3S)-1-[(3S)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl]propan-1-one
CID 42164315
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
CID 42275679
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 51595974
(3-aminocyclopentyl)-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119771459
N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 45179708
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 55836469
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 42438154) is [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccccc1[C@H]1CCCN1C(=O)[C@H]1CCCN(c2nc(C)c3ccc(C)cc3n2)C1.
What is the InChIKey of [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is IXLLIMGRBARQMH-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-12-13-21-19(2)28-27(29-23(21)16-18)30-14-6-8-20(17-30)26(32)31-15-7-10-24(31)22-9-4-5-11-25(22)33-3/h4-5,9,11-13,16,20,24H,6-8,10,14-15,17H2,1-3H3/t20-,24+/m0/s1.
What are the key properties of [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone?
[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-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 [(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42438154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).