methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C30H33N5O5 — CID 45159423

IUPACmethyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1CCc1ccccn1
InChIInChI=1S/C30H33N5O5/c1-38-23-13-19(14-24(16-23)39-2)17-32-22-15-25-26(34-29(36)20-7-6-8-20)27(30(37)40-3)35(28(25)33-18-22)12-10-21-9-4-5-11-31-21/h4-5,9,11,13-16,18,20,32H,6-8,10,12,17H2,1-3H3,(H,34,36)
InChIKeyAPMPHVIWFRFIDR-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.83
Rot. Bonds11

About methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159423) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159423
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Namemethyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1CCc1ccccn1
InChIInChI=1S/C30H33N5O5/c1-38-23-13-19(14-24(16-23)39-2)17-32-22-15-25-26(34-29(36)20-7-6-8-20)27(30(37)40-3)35(28(25)33-18-22)12-10-21-9-4-5-11-31-21/h4-5,9,11,13-16,18,20,32H,6-8,10,12,17H2,1-3H3,(H,34,36)
InChIKeyAPMPHVIWFRFIDR-UHFFFAOYSA-N
XLogP4.83
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-(cyclobutanecarbonylamino)-5-[(3-hydroxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26143465
methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163289
methyl 3-(cyclobutanecarbonylamino)-5-[(2,4-difluorophenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26225166
methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223207
methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136995
methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137985
methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133315
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-methylpropylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159214
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-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164675

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159423) is methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1CCc1ccccn1.
What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is APMPHVIWFRFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-38-23-13-19(14-24(16-23)39-2)17-32-22-15-25-26(34-29(36)20-7-6-8-20)27(30(37)40-3)35(28(25)33-18-22)12-10-21-9-4-5-11-31-21/h4-5,9,11,13-16,18,20,32H,6-8,10,12,17H2,1-3H3,(H,34,36).
What are the key properties of methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutanecarbonylamino)-5-[(3,5-dimethoxyphenyl)methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).