methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H30N4O4 — CID 45162164

IUPACmethyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)21-11-6-14-34-21)20-15-19(28-18-9-5-10-18)16-27-24(20)30(23)13-12-17-7-3-2-4-8-17/h2-4,7-8,15-16,18,21,28H,5-6,9-14H2,1H3,(H,29,31)
InChIKeyKBNUKZOZEQAHCN-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.15
Rot. Bonds8

About methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162164) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162164
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)21-11-6-14-34-21)20-15-19(28-18-9-5-10-18)16-27-24(20)30(23)13-12-17-7-3-2-4-8-17/h2-4,7-8,15-16,18,21,28H,5-6,9-14H2,1H3,(H,29,31)
InChIKeyKBNUKZOZEQAHCN-UHFFFAOYSA-N
XLogP4.15
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-{[(E)-(dimethylamino)methylidene]amino}-1-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 2831745
methyl 5-[[2-methyl-5-[(5-methylpyridine-3-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903275
Methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 162658380
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid methyl ester
CID 44293816
Benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127046639
Benzyl 7-methyl-4-[4-(propanoylamino)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127046798
Benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127048034
benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127048035
Ethyl 5-(benzylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156014520
ethyl 3-amino-1-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 2831729
Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
Butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914614

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162164) is methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KBNUKZOZEQAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)21-11-6-14-34-21)20-15-19(28-18-9-5-10-18)16-27-24(20)30(23)13-12-17-7-3-2-4-8-17/h2-4,7-8,15-16,18,21,28H,5-6,9-14H2,1H3,(H,29,31).
What are the key properties of methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).