methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H36N4O4 — CID 26223868

IUPACmethyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCCCCC3)cc12
InChIInChI=1S/C28H36N4O4/c1-35-19-24(33)31-25-23-17-22(30-21-14-8-3-4-9-15-21)18-29-27(23)32(26(25)28(34)36-2)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17-18,21,30H,3-4,8-10,13-16,19H2,1-2H3,(H,31,33)
InChIKeyWGTLEKIMSBWILT-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.18
Rot. Bonds10

About methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26223868) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26223868
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namemethyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCCCCC3)cc12
InChIInChI=1S/C28H36N4O4/c1-35-19-24(33)31-25-23-17-22(30-21-14-8-3-4-9-15-21)18-29-27(23)32(26(25)28(34)36-2)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17-18,21,30H,3-4,8-10,13-16,19H2,1-2H3,(H,31,33)
InChIKeyWGTLEKIMSBWILT-UHFFFAOYSA-N
XLogP5.18
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26223868) is methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCCCCC3)cc12.
What is the InChIKey of methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WGTLEKIMSBWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-35-19-24(33)31-25-23-17-22(30-21-14-8-3-4-9-15-21)18-29-27(23)32(26(25)28(34)36-2)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17-18,21,30H,3-4,8-10,13-16,19H2,1-2H3,(H,31,33).
What are the key properties of methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26223868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).