4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid

C28H39ClN2O3 — CID 139548738

About 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid

4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid (PubChem CID 139548738) has the molecular formula C28H39ClN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid.

Molecular Properties

• Compound Name: 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid
• PubChem CID: 139548738
• Molecular Formula: C28H39ClN2O3
• Molecular Weight: 487.08 g/mol
• Exact Mass: 486.26
• IUPAC Name: 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid
• SMILES: C=C(CCC(=O)O)N1C=C2CC(C(C)C)CC[C@@]2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
• InChI: InChI=1S/C28H39ClN2O3/c1-18(2)21-12-14-28(22-9-8-20(24(29)16-22)11-13-27(4,5)6)23(15-21)17-31(26(34)30-28)19(3)7-10-25(32)33/h8-9,16-18,21H,3,7,10-15H2,1-2,4-6H3,(H,30,34)(H,32,33)/t21?,28-/m0/s1
• InChIKey: DYBYISKHXKDHGI-QVWGJOIVSA-N
• XLogP: 7.26
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid?

The IUPAC name of 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid (CID 139548738) is 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid.

What is the SMILES notation for 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid?

The canonical SMILES for 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid is C=C(CCC(=O)O)N1C=C2CC(C(C)C)CC[C@@]2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O.

What is the InChIKey of 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid?

The InChIKey is DYBYISKHXKDHGI-QVWGJOIVSA-N. The full InChI is InChI=1S/C28H39ClN2O3/c1-18(2)21-12-14-28(22-9-8-20(24(29)16-22)11-13-27(4,5)6)23(15-21)17-31(26(34)30-28)19(3)7-10-25(32)33/h8-9,16-18,21H,3,7,10-15H2,1-2,4-6H3,(H,30,34)(H,32,33)/t21?,28-/m0/s1.

What are the key properties of 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid?

4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid has a molecular weight of 487.08 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-6-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]pent-4-enoic acid is sourced from PubChem (CID 139548738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).