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

C31H39N5O5 — CID 169212562

IUPAC2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)n(C)c(=O)c2c1
InChIInChI=1S/C31H39N5O5/c1-19-15-22(20(2)32-24-10-8-7-9-21(24)27(38)39)25-23(16-19)26(37)34(6)28(33-25)35-13-11-31(12-14-35)17-36(18-31)29(40)41-30(3,4)5/h7-10,15-16,20,32H,11-14,17-18H2,1-6H3,(H,38,39)
InChIKeyRNTXVUUEBQZMSV-UHFFFAOYSA-N
MW561.68 g/mol
LogP4.95
Rot. Bonds5

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

2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212562) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID169212562
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)n(C)c(=O)c2c1
InChIInChI=1S/C31H39N5O5/c1-19-15-22(20(2)32-24-10-8-7-9-21(24)27(38)39)25-23(16-19)26(37)34(6)28(33-25)35-13-11-31(12-14-35)17-36(18-31)29(40)41-30(3,4)5/h7-10,15-16,20,32H,11-14,17-18H2,1-6H3,(H,38,39)
InChIKeyRNTXVUUEBQZMSV-UHFFFAOYSA-N
XLogP4.95
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

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
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[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)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 169212562) is 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[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)oxycarbonyl]-2,7-diazaspiro[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)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC4(CC3)CN(C(=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)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is RNTXVUUEBQZMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-19-15-22(20(2)32-24-10-8-7-9-21(24)27(38)39)25-23(16-19)26(37)34(6)28(33-25)35-13-11-31(12-14-35)17-36(18-31)29(40)41-30(3,4)5/h7-10,15-16,20,32H,11-14,17-18H2,1-6H3,(H,38,39).
What are the key properties of 2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 561.68 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 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)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).