1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile

C18H26N4O — CID 66900244

IUPAC1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(N)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N4O/c19-12-16-6-3-9-21(16)11-8-17(20)18(23)22-10-7-14-4-1-2-5-15(14)13-22/h3,6,9,14-15,17H,1-2,4-5,7-8,10-11,13,20H2/t14-,15-,17?/m1/s1
InChIKeyWJTUSVOYINSVHH-BLBXNVQISA-N
MW314.43 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile

1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 66900244) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile
PubChem CID66900244
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(N)C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N4O/c19-12-16-6-3-9-21(16)11-8-17(20)18(23)22-10-7-14-4-1-2-5-15(14)13-22/h3,6,9,14-15,17H,1-2,4-5,7-8,10-11,13,20H2/t14-,15-,17?/m1/s1
InChIKeyWJTUSVOYINSVHH-BLBXNVQISA-N
XLogP2.12
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[2-amino-4-(2-cyanopyrrol-1-yl)butanoyl]piperidin-4-yl]butanoic acid
CID 143877681
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one
CID 140570526
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(2-chloroimidazol-1-yl)butan-1-one;hydrochloride
CID 66988526
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
CID 66897630
N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
CID 66897631
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one
CID 66988952
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915
1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
CID 66884791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile (CID 66900244) is 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC(N)C(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is WJTUSVOYINSVHH-BLBXNVQISA-N. The full InChI is InChI=1S/C18H26N4O/c19-12-16-6-3-9-21(16)11-8-17(20)18(23)22-10-7-14-4-1-2-5-15(14)13-22/h3,6,9,14-15,17H,1-2,4-5,7-8,10-11,13,20H2/t14-,15-,17?/m1/s1.
What are the key properties of 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile?
1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 314.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 66900244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).