(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H24N2O — CID 104896108

IUPAC(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H24N2O/c1-3-4-7-10-18(2)16(19)15-11-13-8-5-6-9-14(13)12-17-15/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyKMSUFWCEFIBXNZ-HNNXBMFYSA-N
MW260.38 g/mol
LogP2.35
Rot. Bonds5

About (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896108) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896108
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H24N2O/c1-3-4-7-10-18(2)16(19)15-11-13-8-5-6-9-14(13)12-17-15/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyKMSUFWCEFIBXNZ-HNNXBMFYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-amino-2-oxoethyl)-N-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61163753
N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24711803
(2S)-N-butyl-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148251
(3S)-N-propan-2-yl-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896103
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271069
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-methyl-N-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896545
N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43588804
N-methyl-N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119267102
N-ethyl-N-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43265856
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896108) is (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is KMSUFWCEFIBXNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-7-10-18(2)16(19)15-11-13-8-5-6-9-14(13)12-17-15/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 260.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).