(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

C27H34N2O3 — CID 70688278

IUPAC(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-
InChIKeyFDRDMTUUHLPPGY-QJOMJCCJSA-N
MW434.58 g/mol
LogP5.34
Rot. Bonds10

About (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 70688278) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID70688278
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-
InChIKeyFDRDMTUUHLPPGY-QJOMJCCJSA-N
XLogP5.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 70688278) is (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is COc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2.
What is the InChIKey of (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is FDRDMTUUHLPPGY-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-.
What are the key properties of (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 434.58 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 70688278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).