7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone

C26H29N3O2 — CID 3709105

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)C3Cc4ccccc43)CC2)n1
InChIInChI=1S/C26H29N3O2/c1-18-9-10-22(25(30)28-13-5-2-6-14-28)24(27-18)19-11-15-29(16-12-19)26(31)23-17-20-7-3-4-8-21(20)23/h2-5,7-10,19,23H,6,11-17H2,1H3
InChIKeyRNKIIRORLJONBH-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.84
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 3709105) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID3709105
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)C3Cc4ccccc43)CC2)n1
InChIInChI=1S/C26H29N3O2/c1-18-9-10-22(25(30)28-13-5-2-6-14-28)24(27-18)19-11-15-29(16-12-19)26(31)23-17-20-7-3-4-8-21(20)23/h2-5,7-10,19,23H,6,11-17H2,1H3
InChIKeyRNKIIRORLJONBH-UHFFFAOYSA-N
XLogP3.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone (CID 3709105) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CC=CCC2)c(C2CCN(C(=O)C3Cc4ccccc43)CC2)n1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is RNKIIRORLJONBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-9-10-22(25(30)28-13-5-2-6-14-28)24(27-18)19-11-15-29(16-12-19)26(31)23-17-20-7-3-4-8-21(20)23/h2-5,7-10,19,23H,6,11-17H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 3709105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).