4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid

C25H33ClN2O4 — CID 139548578

IUPAC4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)N1C=C2C[C@@H](C)OCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
InChIInChI=1S/C25H33ClN2O4/c1-16(6-9-22(29)30)28-14-20-12-17(2)32-15-25(20,27-23(28)31)19-8-7-18(21(26)13-19)10-11-24(3,4)5/h7-8,13-14,17H,1,6,9-12,15H2,2-5H3,(H,27,31)(H,29,30)/t17-,25?/m1/s1
InChIKeyFIBMAUBSPXUVHC-SMFUYQKNSA-N
MW461.00 g/mol
LogP5.61
Rot. Bonds7

About 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid

4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid (PubChem CID 139548578) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid
PubChem CID139548578
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)N1C=C2C[C@@H](C)OCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
InChIInChI=1S/C25H33ClN2O4/c1-16(6-9-22(29)30)28-14-20-12-17(2)32-15-25(20,27-23(28)31)19-8-7-18(21(26)13-19)10-11-24(3,4)5/h7-8,13-14,17H,1,6,9-12,15H2,2-5H3,(H,27,31)(H,29,30)/t17-,25?/m1/s1
InChIKeyFIBMAUBSPXUVHC-SMFUYQKNSA-N
XLogP5.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid?
The IUPAC name of 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid (CID 139548578) is 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid.
What is the SMILES notation for 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid?
The canonical SMILES for 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid is C=C(CCC(=O)O)N1C=C2C[C@@H](C)OCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O.
What is the InChIKey of 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid?
The InChIKey is FIBMAUBSPXUVHC-SMFUYQKNSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-16(6-9-22(29)30)28-14-20-12-17(2)32-15-25(20,27-23(28)31)19-8-7-18(21(26)13-19)10-11-24(3,4)5/h7-8,13-14,17H,1,6,9-12,15H2,2-5H3,(H,27,31)(H,29,30)/t17-,25?/m1/s1.
What are the key properties of 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid?
4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid has a molecular weight of 461.00 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-1,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-3-yl]pent-4-enoic acid is sourced from PubChem (CID 139548578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).