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

C22H30N4O4 — CID 45159661

IUPACmethyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1
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)
InChIKeyLEZLSJZXWLLZIX-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.70
Rot. Bonds6

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

methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159661) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159661
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1
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)
InChIKeyLEZLSJZXWLLZIX-UHFFFAOYSA-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-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159661) is methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LEZLSJZXWLLZIX-UHFFFAOYSA-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).
What are the key properties of methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).