(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H18N4O — CID 104896287

IUPAC(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCN(CCC#N)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H18N4O/c17-7-3-9-20(10-4-8-18)16(21)15-11-13-5-1-2-6-14(13)12-19-15/h1-2,5-6,15,19H,3-4,9-12H2/t15-/m0/s1
InChIKeyDZMSXNKSQNDBCY-HNNXBMFYSA-N
MW282.35 g/mol
LogP1.36
Rot. Bonds5

About (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896287) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896287
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCN(CCC#N)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H18N4O/c17-7-3-9-20(10-4-8-18)16(21)15-11-13-5-1-2-6-14(13)12-19-15/h1-2,5-6,15,19H,3-4,9-12H2/t15-/m0/s1
InChIKeyDZMSXNKSQNDBCY-HNNXBMFYSA-N
XLogP1.36
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61157625
(3R)-N,N-bis(2-amino-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62921915
(3R)-N-(1-cyanopropan-2-yl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63224845
(3S)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896871
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43588804
(3R)-N-(2-amino-2-oxoethyl)-N-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61163753
N-(2-ethoxyethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63691628
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58715019
N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901307
2-[2-methylpropyl-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]acetic acid
CID 103869274
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896287) is (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is N#CCCN(CCC#N)C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DZMSXNKSQNDBCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-7-3-9-20(10-4-8-18)16(21)15-11-13-5-1-2-6-14(13)12-19-15/h1-2,5-6,15,19H,3-4,9-12H2/t15-/m0/s1.
What are the key properties of (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 282.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-bis(2-cyanoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).