3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid

C24H30ClN3O3 — CID 139548562

About 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid

3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid (PubChem CID 139548562) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 139548562
• Molecular Formula: C24H30ClN3O3
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
• SMILES: CC(C)(C)CCc1ccc(C23CCC(CC#N)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl
• InChI: InChI=1S/C24H30ClN3O3/c1-23(2,3)10-6-17-4-5-18(14-20(17)25)24-11-7-16(8-12-26)19(24)15-28(22(31)27-24)13-9-21(29)30/h4-5,14-16H,6-11,13H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: AQYVHBAVWLYILC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 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) is 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid is CC(C)(C)CCc1ccc(C23CCC(CC#N)C2=CN(CCC(=O)O)C(=O)N3)cc1Cl.

What is the InChIKey of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?

The InChIKey is AQYVHBAVWLYILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-23(2,3)10-6-17-4-5-18(14-20(17)25)24-11-7-16(8-12-26)19(24)15-28(22(31)27-24)13-9-21(29)30/h4-5,14-16H,6-11,13H2,1-3H3,(H,27,31)(H,29,30).

What are the key properties of 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid?

3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid has a molecular weight of 443.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 139548562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).