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

C26H30N4O4 — CID 45161282

IUPACmethyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)18-11-13-34-16-18)21-14-20(28-19-8-5-9-19)15-27-24(21)30(23)12-10-17-6-3-2-4-7-17/h2-4,6-7,14-15,18-19,28H,5,8-13,16H2,1H3,(H,29,31)
InChIKeyBKIOKNRIZZYQLG-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.01
Rot. Bonds8

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

methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161282) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45161282
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)18-11-13-34-16-18)21-14-20(28-19-8-5-9-19)15-27-24(21)30(23)12-10-17-6-3-2-4-7-17/h2-4,6-7,14-15,18-19,28H,5,8-13,16H2,1H3,(H,29,31)
InChIKeyBKIOKNRIZZYQLG-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307248
methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164675
methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162164
methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227209
methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161165
methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26213926
methyl 5-[[(2R)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26144285
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133723
methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118759041
methyl 5-[[(2S)-2,3-dihydroxypropyl]amino]-3-[[(3S)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26226746
methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163664

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161282) is methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC3CCC3)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BKIOKNRIZZYQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-33-26(32)23-22(29-25(31)18-11-13-34-16-18)21-14-20(28-19-8-5-9-19)15-27-24(21)30(23)12-10-17-6-3-2-4-7-17/h2-4,6-7,14-15,18-19,28H,5,8-13,16H2,1H3,(H,29,31).
What are the key properties of methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.01, 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-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).