(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H25N3O2 — CID 7598685

IUPAC(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C21H25N3O2/c1-14-7-9-16(10-8-14)12-23-20(25)15(2)24-21(26)19-11-17-5-3-4-6-18(17)13-22-19/h3-10,15,19,22H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyNTQMPZXGYNPKCJ-KXBFYZLASA-N
MW351.45 g/mol
LogP1.83
Rot. Bonds5

About (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7598685) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7598685
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C21H25N3O2/c1-14-7-9-16(10-8-14)12-23-20(25)15(2)24-21(26)19-11-17-5-3-4-6-18(17)13-22-19/h3-10,15,19,22H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyNTQMPZXGYNPKCJ-KXBFYZLASA-N
XLogP1.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966575
(3S)-N-[(2R,3R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40807628
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7598685) is (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1.
What is the InChIKey of (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NTQMPZXGYNPKCJ-KXBFYZLASA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-7-9-16(10-8-14)12-23-20(25)15(2)24-21(26)19-11-17-5-3-4-6-18(17)13-22-19/h3-10,15,19,22H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7598685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).