(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H19N3O — CID 61157625

IUPAC(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCN(C(=O)[C@H]1Cc2ccccc2CN1)C1CC1
InChIInChI=1S/C16H19N3O/c17-8-3-9-19(14-6-7-14)16(20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-15,18H,3,6-7,9-11H2/t15-/m1/s1
InChIKeyGRJOJAPFLNEQLO-OAHLLOKOSA-N
MW269.35 g/mol
LogP1.61
Rot. Bonds4

About (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 61157625) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID61157625
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESN#CCCN(C(=O)[C@H]1Cc2ccccc2CN1)C1CC1
InChIInChI=1S/C16H19N3O/c17-8-3-9-19(14-6-7-14)16(20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-15,18H,3,6-7,9-11H2/t15-/m1/s1
InChIKeyGRJOJAPFLNEQLO-OAHLLOKOSA-N
XLogP1.61
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 61157625) is (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is N#CCCN(C(=O)[C@H]1Cc2ccccc2CN1)C1CC1.
What is the InChIKey of (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GRJOJAPFLNEQLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N3O/c17-8-3-9-19(14-6-7-14)16(20)15-10-12-4-1-2-5-13(12)11-18-15/h1-2,4-5,14-15,18H,3,6-7,9-11H2/t15-/m1/s1.
What are the key properties of (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 269.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-cyanoethyl)-N-cyclopropyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 61157625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).