N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C34H32N4O4S — CID 67570715

IUPACN-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1ccc(CC(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C34H32N4O4S/c35-22-25-13-11-24(12-14-25)19-31(34(40)37-17-5-6-18-37)36-33(39)32-21-28-9-3-4-10-29(28)23-38(32)43(41,42)30-16-15-26-7-1-2-8-27(26)20-30/h1-4,7-16,20,31-32H,5-6,17-19,21,23H2,(H,36,39)
InChIKeyGCTMKZCEKJKSKO-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.18
Rot. Bonds7

About N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 67570715) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID67570715
Molecular FormulaC34H32N4O4S
Molecular Weight592.72 g/mol
Exact Mass592.21
IUPAC NameN-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#Cc1ccc(CC(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C34H32N4O4S/c35-22-25-13-11-24(12-14-25)19-31(34(40)37-17-5-6-18-37)36-33(39)32-21-28-9-3-4-10-29(28)23-38(32)43(41,42)30-16-15-26-7-1-2-8-27(26)20-30/h1-4,7-16,20,31-32H,5-6,17-19,21,23H2,(H,36,39)
InChIKeyGCTMKZCEKJKSKO-UHFFFAOYSA-N
XLogP4.18
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 54089937
2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167797449
N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-(naphthalen-2-ylsulfamoyl)indole-2-carboxamide
CID 54009569
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716317
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2361558
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 67570715) is N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is N#Cc1ccc(CC(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GCTMKZCEKJKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4S/c35-22-25-13-11-24(12-14-25)19-31(34(40)37-17-5-6-18-37)36-33(39)32-21-28-9-3-4-10-29(28)23-38(32)43(41,42)30-16-15-26-7-1-2-8-27(26)20-30/h1-4,7-16,20,31-32H,5-6,17-19,21,23H2,(H,36,39).
What are the key properties of N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 67570715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).