methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

C39H53N5O7 — CID 166561150

IUPACmethyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@H]4CCCN4C(=O)OC(C)(C)C)nc3n1CCCCCCCC(=O)OC(C)(C)C)n2C
InChIInChI=1S/C39H53N5O7/c1-38(2,3)50-32(45)17-13-11-10-12-14-20-43-30(35-41-28-22-26(36(46)49-9)24-31(48-8)33(28)42(35)7)23-25-18-19-27(40-34(25)43)29-16-15-21-44(29)37(47)51-39(4,5)6/h18-19,22-24,29H,10-17,20-21H2,1-9H3/t29-/m1/s1
InChIKeyPKYYPFNCVDGZRA-GDLZYMKVSA-N
MW703.88 g/mol
LogP8.14
Rot. Bonds12

About methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (PubChem CID 166561150) has the molecular formula C39H53N5O7 and a molecular weight of 703.88 g/mol. Its IUPAC name is methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
PubChem CID166561150
Molecular FormulaC39H53N5O7
Molecular Weight703.88 g/mol
Exact Mass703.39
IUPAC Namemethyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@H]4CCCN4C(=O)OC(C)(C)C)nc3n1CCCCCCCC(=O)OC(C)(C)C)n2C
InChIInChI=1S/C39H53N5O7/c1-38(2,3)50-32(45)17-13-11-10-12-14-20-43-30(35-41-28-22-26(36(46)49-9)24-31(48-8)33(28)42(35)7)23-25-18-19-27(40-34(25)43)29-16-15-21-44(29)37(47)51-39(4,5)6/h18-19,22-24,29H,10-17,20-21H2,1-9H3/t29-/m1/s1
InChIKeyPKYYPFNCVDGZRA-GDLZYMKVSA-N
XLogP8.14
TPSA127.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(Z)-pent-3-enyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 166524721
1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 164554340
3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid
CID 166525010
tert-butyl 8-[6-ethenyl-2-[7-methoxy-1-methyl-5-[(1R,2R,4S)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]octanoate
CID 166524824
propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
CID 175379264
methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
methyl 2-[1-[5-[4-fluoro-3-(2-methylpropoxycarbonyl)-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 167290271
methyl 2-[6-acetyl-7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524741
methyl 2-(6-bromo-1-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524764
2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 146939536
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
CID 175105588

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (CID 166561150) is methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@H]4CCCN4C(=O)OC(C)(C)C)nc3n1CCCCCCCC(=O)OC(C)(C)C)n2C.
What is the InChIKey of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?
The InChIKey is PKYYPFNCVDGZRA-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H53N5O7/c1-38(2,3)50-32(45)17-13-11-10-12-14-20-43-30(35-41-28-22-26(36(46)49-9)24-31(48-8)33(28)42(35)7)23-25-18-19-27(40-34(25)43)29-16-15-21-44(29)37(47)51-39(4,5)6/h18-19,22-24,29H,10-17,20-21H2,1-9H3/t29-/m1/s1.
What are the key properties of methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?
methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 703.88 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-1-methyl-2-[6-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]pyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166561150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).