N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide

C28H39N5O — CID 91496586

IUPACN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(Nc1nccc2ccccc12)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C28H39N5O/c1-27(2,3)17-24(31-25-23-12-8-7-11-22(23)13-15-30-25)26(34)32-28(19-29)14-16-33(20-28)18-21-9-5-4-6-10-21/h7-8,11-13,15,21,24H,4-6,9-10,14,16-18,20H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyXIIHSLGTDYBCFE-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.12
Rot. Bonds7

About N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide (PubChem CID 91496586) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide
PubChem CID91496586
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC NameN-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(Nc1nccc2ccccc12)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1
InChIInChI=1S/C28H39N5O/c1-27(2,3)17-24(31-25-23-12-8-7-11-22(23)13-15-30-25)26(34)32-28(19-29)14-16-33(20-28)18-21-9-5-4-6-10-21/h7-8,11-13,15,21,24H,4-6,9-10,14,16-18,20H2,1-3H3,(H,30,31)(H,32,34)
InChIKeyXIIHSLGTDYBCFE-UHFFFAOYSA-N
XLogP5.12
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[3-cyano-1-(cyclopentylmethyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(2-oxo-1H-quinazolin-4-yl)amino]pentanamide
CID 91192118
2-amino-N-[3-cyano-1-(2-methyl-2-phenylpropyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69415760
N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
CID 10390478
(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
CID 59040989
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
CID 59040992
2-amino-N-[3-cyano-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69420315
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
CID 91429548
N-[4-cyano-1-(2-morpholin-4-ylethyl)piperidin-4-yl]-5,5-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
CID 11756570
2-amino-N-[3-cyano-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69416465
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide
CID 22260494
2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69418520
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-3-cyclohexyl-2-(morpholin-2-ylamino)propanamide
CID 141163058

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide?
The IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide (CID 91496586) is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide.
What is the SMILES notation for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide?
The canonical SMILES for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide is CC(C)(C)CC(Nc1nccc2ccccc12)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1.
What is the InChIKey of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide?
The InChIKey is XIIHSLGTDYBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c1-27(2,3)17-24(31-25-23-12-8-7-11-22(23)13-15-30-25)26(34)32-28(19-29)14-16-33(20-28)18-21-9-5-4-6-10-21/h7-8,11-13,15,21,24H,4-6,9-10,14,16-18,20H2,1-3H3,(H,30,31)(H,32,34).
What are the key properties of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide?
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide has a molecular weight of 461.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide is sourced from PubChem (CID 91496586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).