(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C23H29N3O3 — CID 51554893

IUPAC(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(C)C
InChIInChI=1S/C23H29N3O3/c1-15(2)21(23(28)25-14-18-10-6-7-11-20(18)29-3)26-22(27)19-12-16-8-4-5-9-17(16)13-24-19/h4-11,15,19,21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t19-,21-/m1/s1
InChIKeyYJAVCKKNGXEAQG-TZIWHRDSSA-N
MW395.50 g/mol
LogP2.17
Rot. Bonds7

About (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 51554893) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID51554893
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(C)C
InChIInChI=1S/C23H29N3O3/c1-15(2)21(23(28)25-14-18-10-6-7-11-20(18)29-3)26-22(27)19-12-16-8-4-5-9-17(16)13-24-19/h4-11,15,19,21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t19-,21-/m1/s1
InChIKeyYJAVCKKNGXEAQG-TZIWHRDSSA-N
XLogP2.17
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966575
(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44666851
N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667875
(3S)-N-[(2R,3R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40807628
(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-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4902781
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279598
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836281
N-[(2-methoxyphenyl)methyl]-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide;hydrochloride
CID 52995155

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 51554893) is (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccccc1CNC(=O)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(C)C.
What is the InChIKey of (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is YJAVCKKNGXEAQG-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15(2)21(23(28)25-14-18-10-6-7-11-20(18)29-3)26-22(27)19-12-16-8-4-5-9-17(16)13-24-19/h4-11,15,19,21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t19-,21-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 51554893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).