methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H34N4O4 — CID 26142743

IUPACmethyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc2n1C[C@H]1CCCO1
InChIInChI=1S/C24H34N4O4/c1-15(29)26-20-19-11-17(27-16-7-5-9-24(2,3)12-16)13-25-22(19)28(21(20)23(30)31-4)14-18-8-6-10-32-18/h11,13,16,18,27H,5-10,12,14H2,1-4H3,(H,26,29)/t16-,18-/m1/s1
InChIKeyLBMIUBNJPDBRAD-SJLPKXTDSA-N
MW442.56 g/mol
LogP4.34
Rot. Bonds6

About methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142743) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26142743
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Namemethyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc2n1C[C@H]1CCCO1
InChIInChI=1S/C24H34N4O4/c1-15(29)26-20-19-11-17(27-16-7-5-9-24(2,3)12-16)13-25-22(19)28(21(20)23(30)31-4)14-18-8-6-10-32-18/h11,13,16,18,27H,5-10,12,14H2,1-4H3,(H,26,29)/t16-,18-/m1/s1
InChIKeyLBMIUBNJPDBRAD-SJLPKXTDSA-N
XLogP4.34
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135652
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-[[(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-(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-benzamido-5-(cyclohexylmethylamino)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26142794
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 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229235
methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162478
methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162325
methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162164
methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307781

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142743) is methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc2n1C[C@H]1CCCO1.
What is the InChIKey of methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LBMIUBNJPDBRAD-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-15(29)26-20-19-11-17(27-16-7-5-9-24(2,3)12-16)13-25-22(19)28(21(20)23(30)31-4)14-18-8-6-10-32-18/h11,13,16,18,27H,5-10,12,14H2,1-4H3,(H,26,29)/t16-,18-/m1/s1.
What are the key properties of methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[[(1R)-3,3-dimethylcyclohexyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).