methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H34N4O4 — CID 26213926

IUPACmethyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)23-13-8-16-36-23)22-17-21(30-20-11-6-3-7-12-20)18-29-26(22)32(25)15-14-19-9-4-2-5-10-19/h2,4-5,9-10,17-18,20,23,30H,3,6-8,11-16H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyURRDOKISQIQCJI-HSZRJFAPSA-N
MW490.60 g/mol
LogP4.93
Rot. Bonds8

About methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26213926) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26213926
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)23-13-8-16-36-23)22-17-21(30-20-11-6-3-7-12-20)18-29-26(22)32(25)15-14-19-9-4-2-5-10-19/h2,4-5,9-10,17-18,20,23,30H,3,6-8,11-16H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyURRDOKISQIQCJI-HSZRJFAPSA-N
XLogP4.93
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26213926) is methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is URRDOKISQIQCJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)23-13-8-16-36-23)22-17-21(30-20-11-6-3-7-12-20)18-29-26(22)32(25)15-14-19-9-4-2-5-10-19/h2,4-5,9-10,17-18,20,23,30H,3,6-8,11-16H2,1H3,(H,31,33)/t23-/m1/s1.
What are the key properties of methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26213926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).