(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

C30H40N2O3 — CID 70681888

IUPAC(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C30H40N2O3/c1-34-28-22-25-21-26(20-24-12-14-31-15-13-24)30(33)27(25)23-29(28)35-19-11-6-4-2-3-5-8-16-32-17-9-7-10-18-32/h12-15,20,22-23H,2-11,16-19,21H2,1H3/b26-20-
InChIKeyJMPWXBFNZNNWEP-QOMWVZHYSA-N
MW476.66 g/mol
LogP6.51
Rot. Bonds13

About (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 70681888) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID70681888
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C30H40N2O3/c1-34-28-22-25-21-26(20-24-12-14-31-15-13-24)30(33)27(25)23-29(28)35-19-11-6-4-2-3-5-8-16-32-17-9-7-10-18-32/h12-15,20,22-23H,2-11,16-19,21H2,1H3/b26-20-
InChIKeyJMPWXBFNZNNWEP-QOMWVZHYSA-N
XLogP6.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.51
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'}

Analyze (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 70681888) is (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is COc1cc2c(cc1OCCCCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2.
What is the InChIKey of (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is JMPWXBFNZNNWEP-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-34-28-22-25-21-26(20-24-12-14-31-15-13-24)30(33)27(25)23-29(28)35-19-11-6-4-2-3-5-8-16-32-17-9-7-10-18-32/h12-15,20,22-23H,2-11,16-19,21H2,1H3/b26-20-.
What are the key properties of (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 476.66 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 70681888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).