2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane

C35H47N5O — CID 91307086

IUPAC2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
SMILESCC.CC.CN(Cc1ccccc1)[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C31H35N5O.2C2H6/c1-33(22-25-10-4-2-5-11-25)28-20-30(36(24-28)23-26-12-6-3-7-13-26)31(37)35-18-16-34(17-19-35)29-15-9-8-14-27(29)21-32;2*1-2/h2-15,28,30H,16-20,22-24H2,1H3;2*1-2H3/t28-,30-;;/m0../s1
InChIKeyPPVNFJLQVXBOEY-HNQRYHMESA-N
MW553.80 g/mol
LogP6.03
Rot. Bonds7

About 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane

2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane (PubChem CID 91307086) has the molecular formula C35H47N5O and a molecular weight of 553.80 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
PubChem CID91307086
Molecular FormulaC35H47N5O
Molecular Weight553.80 g/mol
Exact Mass553.38
IUPAC Name2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
SMILESCC.CC.CN(Cc1ccccc1)[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C31H35N5O.2C2H6/c1-33(22-25-10-4-2-5-11-25)28-20-30(36(24-28)23-26-12-6-3-7-13-26)31(37)35-18-16-34(17-19-35)29-15-9-8-14-27(29)21-32;2*1-2/h2-15,28,30H,16-20,22-24H2,1H3;2*1-2H3/t28-,30-;;/m0../s1
InChIKeyPPVNFJLQVXBOEY-HNQRYHMESA-N
XLogP6.03
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.80
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91215196
[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 68721749
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 25121361
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
CID 67548140
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 68724360
[(2S,4S)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 87440579
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 97203883
2-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74250243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane (CID 91307086) is 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane.
What is the SMILES notation for 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The canonical SMILES for 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane is CC.CC.CN(Cc1ccccc1)[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1.
What is the InChIKey of 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
The InChIKey is PPVNFJLQVXBOEY-HNQRYHMESA-N. The full InChI is InChI=1S/C31H35N5O.2C2H6/c1-33(22-25-10-4-2-5-11-25)28-20-30(36(24-28)23-26-12-6-3-7-13-26)31(37)35-18-16-34(17-19-35)29-15-9-8-14-27(29)21-32;2*1-2/h2-15,28,30H,16-20,22-24H2,1H3;2*1-2H3/t28-,30-;;/m0../s1.
What are the key properties of 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane?
2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane has a molecular weight of 553.80 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane is sourced from PubChem (CID 91307086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).