methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate

C21H26N2O2 — CID 166384467

IUPACmethyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(NCc2ccc3c(n2)CCC3)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,13-20(24)25-3)16-8-11-17(12-9-16)22-14-18-10-7-15-5-4-6-19(15)23-18/h7-12,22H,4-6,13-14H2,1-3H3
InChIKeyOPFQXOVWCVUOBT-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate

methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate (PubChem CID 166384467) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate
PubChem CID166384467
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)c1ccc(NCc2ccc3c(n2)CCC3)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,13-20(24)25-3)16-8-11-17(12-9-16)22-14-18-10-7-15-5-4-6-19(15)23-18/h7-12,22H,4-6,13-14H2,1-3H3
InChIKeyOPFQXOVWCVUOBT-UHFFFAOYSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate?
The IUPAC name of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate (CID 166384467) is methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate is COC(=O)CC(C)(C)c1ccc(NCc2ccc3c(n2)CCC3)cc1.
What is the InChIKey of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate?
The InChIKey is OPFQXOVWCVUOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,13-20(24)25-3)16-8-11-17(12-9-16)22-14-18-10-7-15-5-4-6-19(15)23-18/h7-12,22H,4-6,13-14H2,1-3H3.
What are the key properties of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate?
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate has a molecular weight of 338.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylmethylamino)phenyl]-3-methylbutanoate is sourced from PubChem (CID 166384467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).