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

C22H30N4O4 — CID 26135652

IUPACmethyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1C[C@H]1CCCO1
InChIInChI=1S/C22H30N4O4/c1-14(27)24-19-18-11-16(25-15-7-4-3-5-8-15)12-23-21(18)26(20(19)22(28)29-2)13-17-9-6-10-30-17/h11-12,15,17,25H,3-10,13H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyLEZLSJZXWLLZIX-QGZVFWFLSA-N
MW414.51 g/mol
LogP3.70
Rot. Bonds6

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

methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26135652) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26135652
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1C[C@H]1CCCO1
InChIInChI=1S/C22H30N4O4/c1-14(27)24-19-18-11-16(25-15-7-4-3-5-8-15)12-23-21(18)26(20(19)22(28)29-2)13-17-9-6-10-30-17/h11-12,15,17,25H,3-10,13H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyLEZLSJZXWLLZIX-QGZVFWFLSA-N
XLogP3.70
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-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-(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-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26213926
methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137108
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 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162164
methyl 3-(2-methylbutanoylamino)-5-[(2-methylphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162478

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26135652) is methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1C[C@H]1CCCO1.
What is the InChIKey of methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LEZLSJZXWLLZIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-14(27)24-19-18-11-16(25-15-7-4-3-5-8-15)12-23-21(18)26(20(19)22(28)29-2)13-17-9-6-10-30-17/h11-12,15,17,25H,3-10,13H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.70, 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-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26135652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).