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

C19H29N3O3 — CID 136886998

IUPAC5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H29N3O3/c1-12-14(15(23)21-17(20-12)18(2,3)4)16(24)22-10-9-19(25)8-6-5-7-13(19)11-22/h13,25H,5-11H2,1-4H3,(H,20,21,23)/t13-,19+/m1/s1
InChIKeyXUNRRJFIQDDOGF-YJYMSZOUSA-N
MW347.46 g/mol
LogP2.14
Rot. Bonds1

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

5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136886998) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136886998
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C19H29N3O3/c1-12-14(15(23)21-17(20-12)18(2,3)4)16(24)22-10-9-19(25)8-6-5-7-13(19)11-22/h13,25H,5-11H2,1-4H3,(H,20,21,23)/t13-,19+/m1/s1
InChIKeyXUNRRJFIQDDOGF-YJYMSZOUSA-N
XLogP2.14
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one (CID 136886998) is 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XUNRRJFIQDDOGF-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-12-14(15(23)21-17(20-12)18(2,3)4)16(24)22-10-9-19(25)8-6-5-7-13(19)11-22/h13,25H,5-11H2,1-4H3,(H,20,21,23)/t13-,19+/m1/s1.
What are the key properties of 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one?
5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 347.46 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-2-tert-butyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136886998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).