(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H24N2O2 — CID 104896132

IUPAC(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCCOCC1CC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H24N2O2/c20-17(18-8-3-9-21-12-13-6-7-13)16-10-14-4-1-2-5-15(14)11-19-16/h1-2,4-5,13,16,19H,3,6-12H2,(H,18,20)/t16-/m0/s1
InChIKeyZGXMRJSDXVAAIO-INIZCTEOSA-N
MW288.39 g/mol
LogP1.63
Rot. Bonds7

About (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896132) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896132
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCCOCC1CC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H24N2O2/c20-17(18-8-3-9-21-12-13-6-7-13)16-10-14-4-1-2-5-15(14)11-19-16/h1-2,4-5,13,16,19H,3,6-12H2,(H,18,20)/t16-/m0/s1
InChIKeyZGXMRJSDXVAAIO-INIZCTEOSA-N
XLogP1.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylmethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307301
(3S)-N-(3-propoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896803
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[2-(2-hydroxyethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61275820
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896132) is (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCCCOCC1CC1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ZGXMRJSDXVAAIO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O2/c20-17(18-8-3-9-21-12-13-6-7-13)16-10-14-4-1-2-5-15(14)11-19-16/h1-2,4-5,13,16,19H,3,6-12H2,(H,18,20)/t16-/m0/s1.
What are the key properties of (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).