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

C25H30N2O3 — CID 70684009

IUPAC(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-
InChIKeyCGHRJPHPMNKBOD-QNGOZBTKSA-N
MW406.53 g/mol
LogP4.56
Rot. Bonds8

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

(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 70684009) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID70684009
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIInChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-
InChIKeyCGHRJPHPMNKBOD-QNGOZBTKSA-N
XLogP4.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.56
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-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 70684009) is (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is COc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2.
What is the InChIKey of (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is CGHRJPHPMNKBOD-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-.
What are the key properties of (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 406.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methoxy-6-(4-piperidin-1-ylbutoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 70684009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).