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

C23H27N5O3 — CID 3025824

IUPACmethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)
InChIKeyPMKMCABYJLILBB-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.59
Rot. Bonds6

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

methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 3025824) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID3025824
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)
InChIKeyPMKMCABYJLILBB-UHFFFAOYSA-N
XLogP2.59
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate with MolForge

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Related Compounds

UR-12460
CID 9889404
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
N-(cyanomethyl)-4-methyl-2-[3-(pyridin-2-yl)phenyl]pentanamide
CID 10924832
(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
(S)-N-(2-Oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)-3-phenyl-2-(1-(pyridin-2-yl)cyclopropylamino)propanamide
CID 46853632
Methyl ~{n}-[4-[2-[(1~{s})-1-[[4-(Aminomethyl)cyclohexyl]carbonylamino]-2-Phenyl-Ethyl]pyridin-4-Yl]phenyl]carbamate
CID 118987013
(1-Benzhydryl-2-{2-[(6-carbamimidoyl-pyridin-3-ylmethyl)-carbamoyl]-pyrrolidin-1-yl}-2-oxo-ethyl)-carbamic acid methyl ester
CID 10119176
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 57402465
4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 836345
1-(2-methoxyethyl)-N-[(3-methyl-2-pyridinyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24819416
3-acetamido-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 24819620

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 3025824) is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is COC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is PMKMCABYJLILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30).
What are the key properties of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 3025824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).