3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol

C23H30N4O2 — CID 137247128

IUPAC3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1nc2cn(CCc3ccccn3)c(O)c2cc1CNC1CCCCCC1
InChIInChI=1S/C23H30N4O2/c1-29-22-17(15-25-18-8-4-2-3-5-9-18)14-20-21(26-22)16-27(23(20)28)13-11-19-10-6-7-12-24-19/h6-7,10,12,14,16,18,25,28H,2-5,8-9,11,13,15H2,1H3
InChIKeyHTJKBYMCPCRCID-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.20
Rot. Bonds7

About 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol

3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137247128) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137247128
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1nc2cn(CCc3ccccn3)c(O)c2cc1CNC1CCCCCC1
InChIInChI=1S/C23H30N4O2/c1-29-22-17(15-25-18-8-4-2-3-5-9-18)14-20-21(26-22)16-27(23(20)28)13-11-19-10-6-7-12-24-19/h6-7,10,12,14,16,18,25,28H,2-5,8-9,11,13,15H2,1H3
InChIKeyHTJKBYMCPCRCID-UHFFFAOYSA-N
XLogP4.20
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol (CID 137247128) is 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol is COc1nc2cn(CCc3ccccn3)c(O)c2cc1CNC1CCCCCC1.
What is the InChIKey of 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is HTJKBYMCPCRCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-29-22-17(15-25-18-8-4-2-3-5-9-18)14-20-21(26-22)16-27(23(20)28)13-11-19-10-6-7-12-24-19/h6-7,10,12,14,16,18,25,28H,2-5,8-9,11,13,15H2,1H3.
What are the key properties of 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol?
3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 394.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137247128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).