N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide

C26H32N6O2 — CID 10072971

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)N2CCCC2)c2ccccc2)CC1
InChIInChI=1S/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)
InChIKeyWSBKZRZGWMMSPM-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.04
Rot. Bonds6

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide (PubChem CID 10072971) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
PubChem CID10072971
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)N2CCCC2)c2ccccc2)CC1
InChIInChI=1S/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34)
InChIKeyWSBKZRZGWMMSPM-UHFFFAOYSA-N
XLogP3.04
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

UR-12460
CID 9889404
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23647130
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
CID 11576272
1N,1N-dimethyl-4-{4-ethylcarbamoylphenyl[8-(2-pyridylmethyl)-(1R,5S)-8-azabicyclo[3.2.1]oct-3-yliden]methyl}benzamide
CID 44395606
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040
3-(2-Methyl-1-oxo-1,2-dihydroisoquinolin-4-YL)-1-[(pyridin-2-YL)methyl]urea
CID 20910140
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-oxo-2-pyrrolidin-1-ylethyl]piperazine-2,5-dione
CID 56949907
(2R)-2-[(2R,5R)-2-[(2R)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 56950042
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 56950311
Butanamide, N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-3-methyl-2-((((2-pyridinylmethyl)amino)carbonyl)amino)-, (S-(R*,R*))-
CID 452983

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide (CID 10072971) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)N2CCCC2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
The InChIKey is WSBKZRZGWMMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-20-22(10-7-11-28-20)24(19-27)30-14-16-31(17-15-30)25(33)18-23(21-8-3-2-4-9-21)29-26(34)32-12-5-6-13-32/h2-4,7-11,23-24H,5-6,12-18H2,1H3,(H,29,34).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10072971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).