(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C27H30ClN3O2 — CID 44667703

IUPAC(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCC(C)c1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1.Cl
InChIInChI=1S/C27H29N3O2.ClH/c1-18(2)19-12-14-23(15-13-19)29-27(32)25(20-8-4-3-5-9-20)30-26(31)24-16-21-10-6-7-11-22(21)17-28-24;/h3-15,18,24-25,28H,16-17H2,1-2H3,(H,29,32)(H,30,31);1H/t24-,25+;/m0./s1
InChIKeyVVOJKOMDWOPSBO-CLSOAGJSSA-N
MW464.01 g/mol
LogP4.74
Rot. Bonds6

About (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44667703) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44667703
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCC(C)c1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1.Cl
InChIInChI=1S/C27H29N3O2.ClH/c1-18(2)19-12-14-23(15-13-19)29-27(32)25(20-8-4-3-5-9-20)30-26(31)24-16-21-10-6-7-11-22(21)17-28-24;/h3-15,18,24-25,28H,16-17H2,1-2H3,(H,29,32)(H,30,31);1H/t24-,25+;/m0./s1
InChIKeyVVOJKOMDWOPSBO-CLSOAGJSSA-N
XLogP4.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
(3S)-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995216
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667457
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995227
N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667875
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966856
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
2-(methylamino)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 146675512
(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995134
N-(4-propan-2-ylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 4911605
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44667703) is (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is CC(C)c1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1.Cl.
What is the InChIKey of (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is VVOJKOMDWOPSBO-CLSOAGJSSA-N. The full InChI is InChI=1S/C27H29N3O2.ClH/c1-18(2)19-12-14-23(15-13-19)29-27(32)25(20-8-4-3-5-9-20)30-26(31)24-16-21-10-6-7-11-22(21)17-28-24;/h3-15,18,24-25,28H,16-17H2,1-2H3,(H,29,32)(H,30,31);1H/t24-,25+;/m0./s1.
What are the key properties of (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44667703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).