5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one

C21H25N3O3 — CID 70724691

IUPAC5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2ncc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-15(8-6-14)18-22-12-17(19(25)23-18)20(26)24-11-10-21(27)9-3-2-4-16(21)13-24/h5-8,12,16,27H,2-4,9-11,13H2,1H3,(H,22,23,25)/t16-,21-/m0/s1
InChIKeyZDNODYYPRMBKEW-KKSFZXQISA-N
MW367.45 g/mol
LogP2.51
Rot. Bonds2

About 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one

5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one (PubChem CID 70724691) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
PubChem CID70724691
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2ncc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-15(8-6-14)18-22-12-17(19(25)23-18)20(26)24-11-10-21(27)9-3-2-4-16(21)13-24/h5-8,12,16,27H,2-4,9-11,13H2,1H3,(H,22,23,25)/t16-,21-/m0/s1
InChIKeyZDNODYYPRMBKEW-KKSFZXQISA-N
XLogP2.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one (CID 70724691) is 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one is Cc1ccc(-c2ncc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)[nH]2)cc1.
What is the InChIKey of 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
The InChIKey is ZDNODYYPRMBKEW-KKSFZXQISA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-5-7-15(8-6-14)18-22-12-17(19(25)23-18)20(26)24-11-10-21(27)9-3-2-4-16(21)13-24/h5-8,12,16,27H,2-4,9-11,13H2,1H3,(H,22,23,25)/t16-,21-/m0/s1.
What are the key properties of 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one?
5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one has a molecular weight of 367.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-(4-methylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70724691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).