N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide

C31H33N5O3 — CID 68721749

IUPACN-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC1CC(C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C31H33N5O3/c1-39-29-14-8-6-12-26(29)30(37)33-25-19-28(36(22-25)21-23-9-3-2-4-10-23)31(38)35-17-15-34(16-18-35)27-13-7-5-11-24(27)20-32/h2-14,25,28H,15-19,21-22H2,1H3,(H,33,37)
InChIKeyGOBNIVBLDRZMPC-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.29
Rot. Bonds7

About N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide

N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 68721749) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID68721749
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC1CC(C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1
InChIInChI=1S/C31H33N5O3/c1-39-29-14-8-6-12-26(29)30(37)33-25-19-28(36(22-25)21-23-9-3-2-4-10-23)31(38)35-17-15-34(16-18-35)27-13-7-5-11-24(27)20-32/h2-14,25,28H,15-19,21-22H2,1H3,(H,33,37)
InChIKeyGOBNIVBLDRZMPC-UHFFFAOYSA-N
XLogP3.29
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
CID 67548140
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 25121361
[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700
2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91215196
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
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-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 68724360

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide (CID 68721749) is N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC1CC(C(=O)N2CCN(c3ccccc3C#N)CC2)N(Cc2ccccc2)C1.
What is the InChIKey of N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is GOBNIVBLDRZMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-39-29-14-8-6-12-26(29)30(37)33-25-19-28(36(22-25)21-23-9-3-2-4-10-23)31(38)35-17-15-34(16-18-35)27-13-7-5-11-24(27)20-32/h2-14,25,28H,15-19,21-22H2,1H3,(H,33,37).
What are the key properties of N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide?
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 523.64 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 68721749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).