N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C25H34ClN3O2 — CID 44667457

IUPACN-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-5-17(4)23(25(30)27-21-12-10-18(11-13-21)16(2)3)28-24(29)22-14-19-8-6-7-9-20(19)15-26-22;/h6-13,16-17,22-23,26H,5,14-15H2,1-4H3,(H,27,30)(H,28,29);1H
InChIKeyAPJDXWIZXJGZNF-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.42
Rot. Bonds7

About N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 44667457) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID44667457
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC NameN-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-5-17(4)23(25(30)27-21-12-10-18(11-13-21)16(2)3)28-24(29)22-14-19-8-6-7-9-20(19)15-26-22;/h6-13,16-17,22-23,26H,5,14-15H2,1-4H3,(H,27,30)(H,28,29);1H
InChIKeyAPJDXWIZXJGZNF-UHFFFAOYSA-N
XLogP4.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995134
(3R)-N-[(2R,3R)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124836248
(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
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
(3S)-N-[(1R)-2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667703
(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
(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-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(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)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 44667457) is N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is CCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1.Cl.
What is the InChIKey of N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is APJDXWIZXJGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.ClH/c1-5-17(4)23(25(30)27-21-12-10-18(11-13-21)16(2)3)28-24(29)22-14-19-8-6-7-9-20(19)15-26-22;/h6-13,16-17,22-23,26H,5,14-15H2,1-4H3,(H,27,30)(H,28,29);1H.
What are the key properties of N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).