4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C31H33N7O3 — CID 89242604

IUPAC4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=C)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C31H33N7O3/c1-20(33-17-22-3-4-26-25(15-22)37-14-13-32-28(37)18-41-26)23-16-24(38-27(36-23)5-12-35-38)21(2)34-19-30-6-9-31(10-7-30,11-8-30)29(39)40/h3-5,12-16,33-34H,1-2,6-11,17-19H2,(H,39,40)
InChIKeyIRCLUFOPZPWAIC-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.55
Rot. Bonds9

About 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 89242604) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID89242604
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=C)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1
InChIInChI=1S/C31H33N7O3/c1-20(33-17-22-3-4-26-25(15-22)37-14-13-32-28(37)18-41-26)23-16-24(38-27(36-23)5-12-35-38)21(2)34-19-30-6-9-31(10-7-30,11-8-30)29(39)40/h3-5,12-16,33-34H,1-2,6-11,17-19H2,(H,39,40)
InChIKeyIRCLUFOPZPWAIC-UHFFFAOYSA-N
XLogP4.55
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
methyl 4-[[1-[5-[1-[[3-(hydroxyamino)-2H-1,4-benzoxazin-6-yl]methylamino]ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethylamino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 145471649
methyl 4-[[[2-[(E)-2-amino-1-fluoroethenyl]-6-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate;molecular hydrogen
CID 145471669
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59460967
4-[[[5-[(4-ethenyl-3-methylimino-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 145471668
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160823313
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59460882
5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587592
7-N-[(4-amino-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587901
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755
N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143587958
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461319

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 89242604) is 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is C=C(NCc1ccc2c(c1)-n1ccnc1CO2)c1cc(C(=C)NCC23CCC(C(=O)O)(CC2)CC3)n2nccc2n1.
What is the InChIKey of 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IRCLUFOPZPWAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-20(33-17-22-3-4-26-25(15-22)37-14-13-32-28(37)18-41-26)23-16-24(38-27(36-23)5-12-35-38)21(2)34-19-30-6-9-31(10-7-30,11-8-30)29(39)40/h3-5,12-16,33-34H,1-2,6-11,17-19H2,(H,39,40).
What are the key properties of 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 551.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-[1-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylamino)ethenyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 89242604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).