[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

C22H29N5O — CID 91771469

IUPAC[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(C)c(N2CCN(C(=O)[C@@H]3CCCN3Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O/c1-17-15-23-18(2)21(24-17)25-11-13-26(14-12-25)22(28)20-9-6-10-27(20)16-19-7-4-3-5-8-19/h3-5,7-8,15,20H,6,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyNKNRXVOLEPGUOV-FQEVSTJZSA-N
MW379.51 g/mol
LogP2.41
Rot. Bonds4

About [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 91771469) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
PubChem CID91771469
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
SMILESCc1cnc(C)c(N2CCN(C(=O)[C@@H]3CCCN3Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O/c1-17-15-23-18(2)21(24-17)25-11-13-26(14-12-25)22(28)20-9-6-10-27(20)16-19-7-4-3-5-8-19/h3-5,7-8,15,20H,6,9-14,16H2,1-2H3/t20-/m0/s1
InChIKeyNKNRXVOLEPGUOV-FQEVSTJZSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(1-benzylpiperidin-2-yl)-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 70781321
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186175
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
N-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 49399454
cyclohexyl-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133468891
[(2S)-1-benzylpiperidin-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 97219721
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
CID 10225228
N-[(3S)-1-[(2R)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027820
N-[(3S)-1-[(2S)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027818
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (CID 91771469) is [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is Cc1cnc(C)c(N2CCN(C(=O)[C@@H]3CCCN3Cc3ccccc3)CC2)n1.
What is the InChIKey of [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
The InChIKey is NKNRXVOLEPGUOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-15-23-18(2)21(24-17)25-11-13-26(14-12-25)22(28)20-9-6-10-27(20)16-19-7-4-3-5-8-19/h3-5,7-8,15,20H,6,9-14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?
[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 91771469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).