3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride

C24H32ClN3O2 — CID 172912565

IUPAC3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
SMILESCc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N1C[C@H]2CCC[C@@H](N)[C@H]2C1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-15(2)17-6-4-8-19(12-17)27-11-10-16(3)22(24(27)29)23(28)26-13-18-7-5-9-21(25)20(18)14-26;/h4,6,8,10-12,15,18,20-21H,5,7,9,13-14,25H2,1-3H3;1H/t18-,20+,21-;/m1./s1
InChIKeyPRKGVKKGACXEDN-XUYZFQGESA-N
MW429.99 g/mol
LogP3.89
Rot. Bonds3

About 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride

3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride (PubChem CID 172912565) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
PubChem CID172912565
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride
SMILESCc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N1C[C@H]2CCC[C@@H](N)[C@H]2C1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-15(2)17-6-4-8-19(12-17)27-11-10-16(3)22(24(27)29)23(28)26-13-18-7-5-9-21(25)20(18)14-26;/h4,6,8,10-12,15,18,20-21H,5,7,9,13-14,25H2,1-3H3;1H/t18-,20+,21-;/m1./s1
InChIKeyPRKGVKKGACXEDN-XUYZFQGESA-N
XLogP3.89
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride with MolForge

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Related Compounds

4-methyl-1-(3-propan-2-ylphenyl)-3-(2-pyridin-3-ylmorpholine-4-carbonyl)pyridin-2-one
CID 172665946
4-methyl-3-(2-propan-2-yl-2,5-dihydropyrrole-1-carbonyl)-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172659668
4-methyl-3-[4-(2-methylsulfanylethyl)piperazine-1-carbonyl]-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172668809
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1-(1,3-benzodioxol-5-yl)-4-methylpyridin-2-one
CID 172658823
4-methyl-1-(3-propan-2-ylphenyl)-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 172655760
methyl 1-[4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carbonyl]-5-oxopiperazine-2-carboxylate
CID 172666662
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N,4-dimethyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172662377
3-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one
CID 172662628
N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methyl-2-oxo-1-(3-propan-2-ylphenyl)pyridine-3-carboxamide
CID 172666690
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
CID 113412127
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone
CID 107520270
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-1-(piperidin-3-ylmethyl)pyridin-2-one;hydrochloride
CID 172912361

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride?
The IUPAC name of 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride (CID 172912565) is 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride?
The canonical SMILES for 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride is Cc1ccn(-c2cccc(C(C)C)c2)c(=O)c1C(=O)N1C[C@H]2CCC[C@@H](N)[C@H]2C1.Cl.
What is the InChIKey of 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride?
The InChIKey is PRKGVKKGACXEDN-XUYZFQGESA-N. The full InChI is InChI=1S/C24H31N3O2.ClH/c1-15(2)17-6-4-8-19(12-17)27-11-10-16(3)22(24(27)29)23(28)26-13-18-7-5-9-21(25)20(18)14-26;/h4,6,8,10-12,15,18,20-21H,5,7,9,13-14,25H2,1-3H3;1H/t18-,20+,21-;/m1./s1.
What are the key properties of 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride?
3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-1-(3-propan-2-ylphenyl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 172912565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).