3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid

C25H35ClN2O3 — CID 139548735

IUPAC3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc([C@@]23CCC(C)(C)CC2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C25H35ClN2O3/c1-23(2,3)10-8-17-6-7-18(14-20(17)26)25-12-11-24(4,5)15-19(25)16-28(22(31)27-25)13-9-21(29)30/h6-7,14,16H,8-13,15H2,1-5H3,(H,27,31)(H,29,30)/t25-/m0/s1
InChIKeyDJIFOTXRYXJCCY-VWLOTQADSA-N
MW447.02 g/mol
LogP6.11
Rot. Bonds6

About 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid

3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid (PubChem CID 139548735) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
PubChem CID139548735
Molecular FormulaC25H35ClN2O3
Molecular Weight447.02 g/mol
Exact Mass446.23
IUPAC Name3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc([C@@]23CCC(C)(C)CC2=CN(CCC(=O)O)C(=O)N3)cc1Cl
InChIInChI=1S/C25H35ClN2O3/c1-23(2,3)10-8-17-6-7-18(14-20(17)26)25-12-11-24(4,5)15-19(25)16-28(22(31)27-25)13-9-21(29)30/h6-7,14,16H,8-13,15H2,1-5H3,(H,27,31)(H,29,30)/t25-/m0/s1
InChIKeyDJIFOTXRYXJCCY-VWLOTQADSA-N
XLogP6.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548664
3-[(7aS)-7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(hydroxymethyl)-2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-3-yl]propanoic acid
CID 139548600
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 139530192
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966303
3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966305
3-[(8aR)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]-2,3-dimethylcyclobutene-1-carboxylic acid
CID 139548705
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422
chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid (CID 139548735) is 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid is CC(C)(C)CCc1ccc([C@@]23CCC(C)(C)CC2=CN(CCC(=O)O)C(=O)N3)cc1Cl.
What is the InChIKey of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid?
The InChIKey is DJIFOTXRYXJCCY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-23(2,3)10-8-17-6-7-18(14-20(17)26)25-12-11-24(4,5)15-19(25)16-28(22(31)27-25)13-9-21(29)30/h6-7,14,16H,8-13,15H2,1-5H3,(H,27,31)(H,29,30)/t25-/m0/s1.
What are the key properties of 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid?
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid has a molecular weight of 447.02 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 139548735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).