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

C24H28N2O3 — CID 70688276

IUPAC(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
InChIKeyNMJFZXKVBHMMRJ-ZHZULCJRSA-N
MW392.50 g/mol
LogP4.17
Rot. Bonds7

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

(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 70688276) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID70688276
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
InChIKeyNMJFZXKVBHMMRJ-ZHZULCJRSA-N
XLogP4.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.17
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-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 70688276) is (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2.
What is the InChIKey of (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is NMJFZXKVBHMMRJ-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-.
What are the key properties of (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 70688276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).