methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate

C24H27N3O3 — CID 176960802

IUPACmethyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccnc5C4)cc3)(CC1)CC2
InChIInChI=1S/C24H27N3O3/c1-30-21(28)24-11-8-23(9-12-24,10-13-24)18-4-6-19(7-5-18)26-22(29)27-15-17-3-2-14-25-20(17)16-27/h2-7,14H,8-13,15-16H2,1H3,(H,26,29)
InChIKeyBKFFBLZXNJMEAC-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.39
Rot. Bonds3

About methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176960802) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID176960802
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccnc5C4)cc3)(CC1)CC2
InChIInChI=1S/C24H27N3O3/c1-30-21(28)24-11-8-23(9-12-24,10-13-24)18-4-6-19(7-5-18)26-22(29)27-15-17-3-2-14-25-20(17)16-27/h2-7,14H,8-13,15-16H2,1H3,(H,26,29)
InChIKeyBKFFBLZXNJMEAC-UHFFFAOYSA-N
XLogP4.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
N-(5-chloro-2-methoxyphenyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 121191199
N-[4-(4-methyl-6-oxo-1-propan-2-yl-4,5-dihydropyridazin-3-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 134516159
methyl 6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 76851912
methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
CID 121191028
N-[4-(1,4-dimethyl-6-oxo-4,5-dihydropyridazin-3-yl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 134515911
N-[4-[(4R)-4-methyl-6-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 134515674
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(2-methoxyphenyl)ethanone
CID 121191089
cyclopentyl(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121184511
N-(2-amino-5-pyridin-4-ylphenyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 89183237
4-(3-chloro-2-pyridinyl)-N-[4-(4-hydroxyoxan-4-yl)phenyl]piperazine-1-carboxamide
CID 142110737
N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate (CID 176960802) is methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3ccc(NC(=O)N4Cc5cccnc5C4)cc3)(CC1)CC2.
What is the InChIKey of methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is BKFFBLZXNJMEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-30-21(28)24-11-8-23(9-12-24,10-13-24)18-4-6-19(7-5-18)26-22(29)27-15-17-3-2-14-25-20(17)16-27/h2-7,14H,8-13,15-16H2,1H3,(H,26,29).
What are the key properties of methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonylamino)phenyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176960802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).