N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen

C17H27N3O2 — CID 160716846

IUPACN-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen
SMILESCCN[C@@H](CNC(=O)C1Cc2ccccc2CN1)C(=O)CC.[H][H]
InChIInChI=1S/C17H25N3O2.H2/c1-3-16(21)15(18-4-2)11-20-17(22)14-9-12-7-5-6-8-13(12)10-19-14;/h5-8,14-15,18-19H,3-4,9-11H2,1-2H3,(H,20,22);1H/t14?,15-;/m0./s1
InChIKeyRSORXPZSTWNJMR-SCYKNNLXSA-N
MW305.42 g/mol
LogP1.02
Rot. Bonds7

About N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen

N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen (PubChem CID 160716846) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen
PubChem CID160716846
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen
SMILESCCN[C@@H](CNC(=O)C1Cc2ccccc2CN1)C(=O)CC.[H][H]
InChIInChI=1S/C17H25N3O2.H2/c1-3-16(21)15(18-4-2)11-20-17(22)14-9-12-7-5-6-8-13(12)10-19-14;/h5-8,14-15,18-19H,3-4,9-11H2,1-2H3,(H,20,22);1H/t14?,15-;/m0./s1
InChIKeyRSORXPZSTWNJMR-SCYKNNLXSA-N
XLogP1.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
N-[2-(ethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271421
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen (CID 160716846) is N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen is CCN[C@@H](CNC(=O)C1Cc2ccccc2CN1)C(=O)CC.[H][H].
What is the InChIKey of N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen?
The InChIKey is RSORXPZSTWNJMR-SCYKNNLXSA-N. The full InChI is InChI=1S/C17H25N3O2.H2/c1-3-16(21)15(18-4-2)11-20-17(22)14-9-12-7-5-6-8-13(12)10-19-14;/h5-8,14-15,18-19H,3-4,9-11H2,1-2H3,(H,20,22);1H/t14?,15-;/m0./s1.
What are the key properties of N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen?
N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen has a molecular weight of 305.42 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 160716846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).