2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine

C28H29N3 — CID 144782573

IUPAC2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine
SMILESCC1CC=Cc2c(-c3ncccc3N3CCC(=CCc4ccncc4)CC3)cccc21
InChIInChI=1S/C28H29N3/c1-21-5-2-7-25-24(21)6-3-8-26(25)28-27(9-4-16-30-28)31-19-14-23(15-20-31)11-10-22-12-17-29-18-13-22/h2-4,6-9,11-13,16-18,21H,5,10,14-15,19-20H2,1H3
InChIKeyNXLOBCWBMSMSFI-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.43
Rot. Bonds4

About 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine

2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine (PubChem CID 144782573) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine
PubChem CID144782573
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine
SMILESCC1CC=Cc2c(-c3ncccc3N3CCC(=CCc4ccncc4)CC3)cccc21
InChIInChI=1S/C28H29N3/c1-21-5-2-7-25-24(21)6-3-8-26(25)28-27(9-4-16-30-28)31-19-14-23(15-20-31)11-10-22-12-17-29-18-13-22/h2-4,6-9,11-13,16-18,21H,5,10,14-15,19-20H2,1H3
InChIKeyNXLOBCWBMSMSFI-UHFFFAOYSA-N
XLogP6.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine?
The IUPAC name of 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine (CID 144782573) is 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine?
The canonical SMILES for 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine is CC1CC=Cc2c(-c3ncccc3N3CCC(=CCc4ccncc4)CC3)cccc21.
What is the InChIKey of 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine?
The InChIKey is NXLOBCWBMSMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-21-5-2-7-25-24(21)6-3-8-26(25)28-27(9-4-16-30-28)31-19-14-23(15-20-31)11-10-22-12-17-29-18-13-22/h2-4,6-9,11-13,16-18,21H,5,10,14-15,19-20H2,1H3.
What are the key properties of 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine?
2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine has a molecular weight of 407.56 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-5,6-dihydronaphthalen-1-yl)-3-[4-(2-pyridin-4-ylethylidene)piperidin-1-yl]pyridine is sourced from PubChem (CID 144782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).