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

C23H26N4O4 — CID 118759041

IUPACmethyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(N)cnc2n1CCCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-30-23(29)20-19(26-22(28)16-9-11-31-14-16)18-12-17(24)13-25-21(18)27(20)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11,14,24H2,1H3,(H,26,28)
InChIKeyPTVBMPLJOIWUEP-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.01
Rot. Bonds7

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

methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118759041) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID118759041
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namemethyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(N)cnc2n1CCCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-30-23(29)20-19(26-22(28)16-9-11-31-14-16)18-12-17(24)13-25-21(18)27(20)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11,14,24H2,1H3,(H,26,28)
InChIKeyPTVBMPLJOIWUEP-UHFFFAOYSA-N
XLogP3.01
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)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-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163664
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-[(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-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
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-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
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-[[(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-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164675
methyl 5-(2-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159214
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133723

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118759041) is methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCOC2)c2cc(N)cnc2n1CCCc1ccccc1.
What is the InChIKey of methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PTVBMPLJOIWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-30-23(29)20-19(26-22(28)16-9-11-31-14-16)18-12-17(24)13-25-21(18)27(20)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11,14,24H2,1H3,(H,26,28).
What are the key properties of methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118759041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).