methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H30N4O6 — CID 45161165

IUPACmethyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)C(=O)OC)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O6/c1-16(25(32)34-2)28-19-13-20-21(29-24(31)18-10-12-36-15-18)22(26(33)35-3)30(23(20)27-14-19)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,18,28H,9-12,15H2,1-3H3,(H,29,31)
InChIKeyLIJGIZALAXEFTI-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.01
Rot. Bonds9

About methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161165) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45161165
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)C(=O)OC)cnc2n1CCc1ccccc1
InChIInChI=1S/C26H30N4O6/c1-16(25(32)34-2)28-19-13-20-21(29-24(31)18-10-12-36-15-18)22(26(33)35-3)30(23(20)27-14-19)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,18,28H,9-12,15H2,1-3H3,(H,29,31)
InChIKeyLIJGIZALAXEFTI-UHFFFAOYSA-N
XLogP3.01
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
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 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159753
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
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-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145394
methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162313
methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135328

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 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) is methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)C(=O)OC)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LIJGIZALAXEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-16(25(32)34-2)28-19-13-20-21(29-24(31)18-10-12-36-15-18)22(26(33)35-3)30(23(20)27-14-19)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,18,28H,9-12,15H2,1-3H3,(H,29,31).
What are the key properties of methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).