(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C24H32ClN3O2 — CID 52995134

IUPAC(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)CC)cc1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-4-16(3)22(24(29)26-20-12-10-17(5-2)11-13-20)27-23(28)21-14-18-8-6-7-9-19(18)15-25-21;/h6-13,16,21-22,25H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,28);1H/t16?,21-,22-;/m0./s1
InChIKeyBPKDCHCKIJRDFT-KSNQKOBFSA-N
MW429.99 g/mol
LogP3.85
Rot. Bonds7

About (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 52995134) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID52995134
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)CC)cc1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-4-16(3)22(24(29)26-20-12-10-17(5-2)11-13-20)27-23(28)21-14-18-8-6-7-9-19(18)15-25-21;/h6-13,16,21-22,25H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,28);1H/t16?,21-,22-;/m0./s1
InChIKeyBPKDCHCKIJRDFT-KSNQKOBFSA-N
XLogP3.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2R,3R)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124836248
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,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
(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,3S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40870565
(3R)-N-[(2R,3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894641
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
(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,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(3R)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894639
(3S)-N-[(2R,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40956690
(3S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995163

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 52995134) is (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is CCc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(C)CC)cc1.Cl.
What is the InChIKey of (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is BPKDCHCKIJRDFT-KSNQKOBFSA-N. The full InChI is InChI=1S/C24H31N3O2.ClH/c1-4-16(3)22(24(29)26-20-12-10-17(5-2)11-13-20)27-23(28)21-14-18-8-6-7-9-19(18)15-25-21;/h6-13,16,21-22,25H,4-5,14-15H2,1-3H3,(H,26,29)(H,27,28);1H/t16?,21-,22-;/m0./s1.
What are the key properties of (3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 3.85, 7 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-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 52995134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).