2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C32H41N5O5 — CID 169212643

About 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212643) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• PubChem CID: 169212643
• Molecular Formula: C32H41N5O5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)n(C)c(=O)c2c1
• InChI: InChI=1S/C32H41N5O5/c1-19-15-23(20(2)33-25-10-8-7-9-22(25)28(39)40)26-24(16-19)27(38)36(6)29(35-26)37-13-11-32(12-14-37)17-21(18-32)34-30(41)42-31(3,4)5/h7-10,15-16,20-21,33H,11-14,17-18H2,1-6H3,(H,34,41)(H,39,40)
• InChIKey: CEHGZZKRFOXYHO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 169212643) is 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)n(C)c(=O)c2c1.

What is the InChIKey of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

The InChIKey is CEHGZZKRFOXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-19-15-23(20(2)33-25-10-8-7-9-22(25)28(39)40)26-24(16-19)27(38)36(6)29(35-26)37-13-11-32(12-14-37)17-21(18-32)34-30(41)42-31(3,4)5/h7-10,15-16,20-21,33H,11-14,17-18H2,1-6H3,(H,34,41)(H,39,40).

What are the key properties of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?

2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 575.71 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).