methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H36N4O4 — CID 26227258

IUPACmethyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCCCC3)cnc21
InChIInChI=1S/C28H36N4O4/c1-35-16-15-32-26(28(34)36-2)25(31-24(33)17-20-11-7-6-8-12-20)23-18-22(19-29-27(23)32)30-21-13-9-4-3-5-10-14-21/h6-8,11-12,18-19,21,30H,3-5,9-10,13-17H2,1-2H3,(H,31,33)
InChIKeySBMUSVUNEJRRMX-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.18
Rot. Bonds9

About methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26227258) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26227258
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namemethyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCCCC3)cnc21
InChIInChI=1S/C28H36N4O4/c1-35-16-15-32-26(28(34)36-2)25(31-24(33)17-20-11-7-6-8-12-20)23-18-22(19-29-27(23)32)30-21-13-9-4-3-5-10-14-21/h6-8,11-12,18-19,21,30H,3-5,9-10,13-17H2,1-2H3,(H,31,33)
InChIKeySBMUSVUNEJRRMX-UHFFFAOYSA-N
XLogP5.18
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26227258) is methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCCCC3)cnc21.
What is the InChIKey of methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is SBMUSVUNEJRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-35-16-15-32-26(28(34)36-2)25(31-24(33)17-20-11-7-6-8-12-20)23-18-22(19-29-27(23)32)30-21-13-9-4-3-5-10-14-21/h6-8,11-12,18-19,21,30H,3-5,9-10,13-17H2,1-2H3,(H,31,33).
What are the key properties of methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclooctylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26227258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).