4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C29H35N5O4 — CID 169212499

About 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212499) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• PubChem CID: 169212499
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccc(C(=O)O)cc2)c2nc(N3CC4C(C3)C4C(=O)NCC(C)C)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H35N5O4/c1-15(2)12-30-26(35)24-22-13-34(14-23(22)24)29-32-25-20(10-16(3)11-21(25)27(36)33(29)5)17(4)31-19-8-6-18(7-9-19)28(37)38/h6-11,15,17,22-24,31H,12-14H2,1-5H3,(H,30,35)(H,37,38)
• InChIKey: REOSTVCDQDZSNR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The IUPAC name of 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 169212499) is 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccc(C(=O)O)cc2)c2nc(N3CC4C(C3)C4C(=O)NCC(C)C)n(C)c(=O)c2c1.

What is the InChIKey of 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The InChIKey is REOSTVCDQDZSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-15(2)12-30-26(35)24-22-13-34(14-23(22)24)29-32-25-20(10-16(3)11-21(25)27(36)33(29)5)17(4)31-19-8-6-18(7-9-19)28(37)38/h6-11,15,17,22-24,31H,12-14H2,1-5H3,(H,30,35)(H,37,38).

What are the key properties of 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 517.63 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,6-dimethyl-2-[6-(2-methylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).