2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C28H31N5O5 — CID 170168507

IUPAC2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C(NC(=O)OC5CC5)[C@@H]4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H31N5O5/c1-14-10-18(15(2)29-22-7-5-4-6-17(22)26(35)36)23-19(11-14)25(34)32(3)27(30-23)33-12-20-21(13-33)24(20)31-28(37)38-16-8-9-16/h4-7,10-11,15-16,20-21,24,29H,8-9,12-13H2,1-3H3,(H,31,37)(H,35,36)/t15?,20-,21+,24?
InChIKeyCMUJKDDSXCNQCM-CAQLZOSRSA-N
MW517.59 g/mol
LogP3.44
Rot. Bonds7

About 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 170168507) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID170168507
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C(NC(=O)OC5CC5)[C@@H]4C3)n(C)c(=O)c2c1
InChIInChI=1S/C28H31N5O5/c1-14-10-18(15(2)29-22-7-5-4-6-17(22)26(35)36)23-19(11-14)25(34)32(3)27(30-23)33-12-20-21(13-33)24(20)31-28(37)38-16-8-9-16/h4-7,10-11,15-16,20-21,24,29H,8-9,12-13H2,1-3H3,(H,31,37)(H,35,36)/t15?,20-,21+,24?
InChIKeyCMUJKDDSXCNQCM-CAQLZOSRSA-N
XLogP3.44
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-[2-[(1S,5R)-6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170170041
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
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
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
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-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
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-[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
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-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 170168507) is 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C(NC(=O)OC5CC5)[C@@H]4C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is CMUJKDDSXCNQCM-CAQLZOSRSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-14-10-18(15(2)29-22-7-5-4-6-17(22)26(35)36)23-19(11-14)25(34)32(3)27(30-23)33-12-20-21(13-33)24(20)31-28(37)38-16-8-9-16/h4-7,10-11,15-16,20-21,24,29H,8-9,12-13H2,1-3H3,(H,31,37)(H,35,36)/t15?,20-,21+,24?.
What are the key properties of 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 517.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1S,5R)-6-(cyclopropyloxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170168507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).