(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C12H13N3O — CID 55935265

IUPAC(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#CCN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C12H13N3O/c13-5-6-15-8-10-4-2-1-3-9(10)7-11(15)12(14)16/h1-4,11H,6-8H2,(H2,14,16)/t11-/m0/s1
InChIKeyPDMUEEJYAGPKLO-NSHDSACASA-N
MW215.26 g/mol
LogP0.42
Rot. Bonds2

About (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55935265) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55935265
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN#CCN1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C12H13N3O/c13-5-6-15-8-10-4-2-1-3-9(10)7-11(15)12(14)16/h1-4,11H,6-8H2,(H2,14,16)/t11-/m0/s1
InChIKeyPDMUEEJYAGPKLO-NSHDSACASA-N
XLogP0.42
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide 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

(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
2-[3-oxo-3-(propan-2-ylamino)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42957759
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70166082
(3R)-2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39983627
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
2-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17437916
2-(3-oxo-3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 120980475
(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41036854
(3R)-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343770
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56810198
(3R)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343776

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55935265) is (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is N#CCN1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PDMUEEJYAGPKLO-NSHDSACASA-N. The full InChI is InChI=1S/C12H13N3O/c13-5-6-15-8-10-4-2-1-3-9(10)7-11(15)12(14)16/h1-4,11H,6-8H2,(H2,14,16)/t11-/m0/s1.
What are the key properties of (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 215.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55935265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).