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

C28H34N4O4 — CID 26141145

IUPACmethyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-13-15-36-18-20)23-16-22(30-21-10-6-3-7-11-21)17-29-26(23)32(25)14-12-19-8-4-2-5-9-19/h2,4-5,8-9,16-17,20-21,30H,3,6-7,10-15,18H2,1H3,(H,31,33)/t20-/m1/s1
InChIKeyRPZHNOPVRIDJRA-HXUWFJFHSA-N
MW490.60 g/mol
LogP4.79
Rot. Bonds8

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

methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26141145) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26141145
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1
InChIInChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-13-15-36-18-20)23-16-22(30-21-10-6-3-7-11-21)17-29-26(23)32(25)14-12-19-8-4-2-5-9-19/h2,4-5,8-9,16-17,20-21,30H,3,6-7,10-15,18H2,1H3,(H,31,33)/t20-/m1/s1
InChIKeyRPZHNOPVRIDJRA-HXUWFJFHSA-N
XLogP4.79
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 ≤ 54.79
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-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26141145) is methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCCCC3)cnc2n1CCc1ccccc1.
What is the InChIKey of methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RPZHNOPVRIDJRA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-35-28(34)25-24(31-27(33)20-13-15-36-18-20)23-16-22(30-21-10-6-3-7-11-21)17-29-26(23)32(25)14-12-19-8-4-2-5-9-19/h2,4-5,8-9,16-17,20-21,30H,3,6-7,10-15,18H2,1H3,(H,31,33)/t20-/m1/s1.
What are the key properties of methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.79, 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-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26141145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).