(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H25N3O — CID 104896090

IUPAC(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCN1CCCC1CNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H25N3O/c1-2-20-9-5-8-15(20)12-19-17(21)16-10-13-6-3-4-7-14(13)11-18-16/h3-4,6-7,15-16,18H,2,5,8-12H2,1H3,(H,19,21)/t15?,16-/m0/s1
InChIKeyGCJJQQXJBBJJQE-LYKKTTPLSA-N
MW287.41 g/mol
LogP1.30
Rot. Bonds4

About (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896090) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896090
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCN1CCCC1CNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H25N3O/c1-2-20-9-5-8-15(20)12-19-17(21)16-10-13-6-3-4-7-14(13)11-18-16/h3-4,6-7,15-16,18H,2,5,8-12H2,1H3,(H,19,21)/t15?,16-/m0/s1
InChIKeyGCJJQQXJBBJJQE-LYKKTTPLSA-N
XLogP1.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896090) is (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN1CCCC1CNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GCJJQQXJBBJJQE-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-20-9-5-8-15(20)12-19-17(21)16-10-13-6-3-4-7-14(13)11-18-16/h3-4,6-7,15-16,18H,2,5,8-12H2,1H3,(H,19,21)/t15?,16-/m0/s1.
What are the key properties of (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).