methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H34N4O4 — CID 26142794

IUPACmethyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC3CCCCC3)cnc2n1C[C@@H]1CCCO1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h3,6-7,11-12,15,17,19,22,29H,2,4-5,8-10,13-14,16,18H2,1H3,(H,31,33)/t22-/m0/s1
InChIKeyGORQICKNEGSMOY-QFIPXVFZSA-N
MW490.60 g/mol
LogP5.25
Rot. Bonds8

About methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142794) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26142794
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC3CCCCC3)cnc2n1C[C@@H]1CCCO1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h3,6-7,11-12,15,17,19,22,29H,2,4-5,8-10,13-14,16,18H2,1H3,(H,31,33)/t22-/m0/s1
InChIKeyGORQICKNEGSMOY-QFIPXVFZSA-N
XLogP5.25
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-benzamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137168
methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159968
methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229235
methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162325
methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307781
methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135652
methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162478
methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[[(2S)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26142564
methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26142743
methyl 3-[[(2R)-2-methylbutanoyl]amino]-5-(oxan-4-ylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227265
methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26140772
methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137108

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142794) is methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC3CCCCC3)cnc2n1C[C@@H]1CCCO1.
What is the InChIKey of methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GORQICKNEGSMOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h3,6-7,11-12,15,17,19,22,29H,2,4-5,8-10,13-14,16,18H2,1H3,(H,31,33)/t22-/m0/s1.
What are the key properties of methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).