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

C16H19N3O — CID 106390769

IUPAC(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCn1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)c1
InChIInChI=1S/C16H19N3O/c1-19-7-6-12(11-19)9-18-16(20)15-8-13-4-2-3-5-14(13)10-17-15/h2-7,11,15,17H,8-10H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyBZTKUULWNAONBM-HNNXBMFYSA-N
MW269.35 g/mol
LogP1.36
Rot. Bonds3

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

(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 106390769) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID106390769
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCn1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)c1
InChIInChI=1S/C16H19N3O/c1-19-7-6-12(11-19)9-18-16(20)15-8-13-4-2-3-5-14(13)10-17-15/h2-7,11,15,17H,8-10H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyBZTKUULWNAONBM-HNNXBMFYSA-N
XLogP1.36
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390750
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
CID 58622398
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119318807
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270632
(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 106390769) is (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cn1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2)c1.
What is the InChIKey of (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BZTKUULWNAONBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-19-7-6-12(11-19)9-18-16(20)15-8-13-4-2-3-5-14(13)10-17-15/h2-7,11,15,17H,8-10H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 269.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 106390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).