2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid

C27H31N3O3 — CID 174276610

IUPAC2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(N3CC4CCC(C4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C27H31N3O3/c1-16-10-21(17(2)28-24-7-5-4-6-20(24)27(32)33)22-13-25(29(3)26(31)23(22)11-16)30-14-18-8-9-19(12-18)15-30/h4-7,10-11,13,17-19,28H,8-9,12,14-15H2,1-3H3,(H,32,33)
InChIKeyBLMNXUZULLYKHJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.95
Rot. Bonds5

About 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid

2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid (PubChem CID 174276610) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
PubChem CID174276610
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(N3CC4CCC(C4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C27H31N3O3/c1-16-10-21(17(2)28-24-7-5-4-6-20(24)27(32)33)22-13-25(29(3)26(31)23(22)11-16)30-14-18-8-9-19(12-18)15-30/h4-7,10-11,13,17-19,28H,8-9,12,14-15H2,1-3H3,(H,32,33)
InChIKeyBLMNXUZULLYKHJ-UHFFFAOYSA-N
XLogP4.95
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

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-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
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-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
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
2-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864880
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid (CID 174276610) is 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(N3CC4CCC(C4)C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
The InChIKey is BLMNXUZULLYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-16-10-21(17(2)28-24-7-5-4-6-20(24)27(32)33)22-13-25(29(3)26(31)23(22)11-16)30-14-18-8-9-19(12-18)15-30/h4-7,10-11,13,17-19,28H,8-9,12,14-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid?
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174276610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).