N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C29H32ClN5O2 — CID 91486842

IUPACN-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccn2)CC1)C1NCCc2ccccc21
InChIInChI=1S/C29H32ClN5O2/c30-23-10-8-21(9-11-23)19-26(33-28(36)27-25-7-2-1-5-22(25)12-14-32-27)29(37)35-17-15-34(16-18-35)20-24-6-3-4-13-31-24/h1-11,13,26-27,32H,12,14-20H2,(H,33,36)
InChIKeyOKPONEJYUOVTDU-UHFFFAOYSA-N
MW518.06 g/mol
LogP2.99
Rot. Bonds7

About N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 91486842) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID91486842
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC NameN-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccn2)CC1)C1NCCc2ccccc21
InChIInChI=1S/C29H32ClN5O2/c30-23-10-8-21(9-11-23)19-26(33-28(36)27-25-7-2-1-5-22(25)12-14-32-27)29(37)35-17-15-34(16-18-35)20-24-6-3-4-13-31-24/h1-11,13,26-27,32H,12,14-20H2,(H,33,36)
InChIKeyOKPONEJYUOVTDU-UHFFFAOYSA-N
XLogP2.99
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173142774
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173135481
(1R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 68562633
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-oxo-1-phenyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 143966304
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 70878680
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 75153579
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 90791358
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 58786477
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 91486842) is N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is O=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccn2)CC1)C1NCCc2ccccc21.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is OKPONEJYUOVTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c30-23-10-8-21(9-11-23)19-26(33-28(36)27-25-7-2-1-5-22(25)12-14-32-27)29(37)35-17-15-34(16-18-35)20-24-6-3-4-13-31-24/h1-11,13,26-27,32H,12,14-20H2,(H,33,36).
What are the key properties of N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 91486842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).