1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine

C31H43N3 — CID 155262859

About 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine

1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine (PubChem CID 155262859) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine.

Molecular Properties

• Compound Name: 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine
• PubChem CID: 155262859
• Molecular Formula: C31H43N3
• Molecular Weight: 457.71 g/mol
• Exact Mass: 457.35
• IUPAC Name: 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine
• SMILES: C=C1C=C(N2CCCCC2)C2=C(C=CC(C3(C)C=CC(C4CCN(C)CC4)=CC3)=CC2)N1CC
• InChI: InChI=1S/C31H43N3/c1-5-34-24(2)23-30(33-19-7-6-8-20-33)28-11-9-27(10-12-29(28)34)31(3)17-13-25(14-18-31)26-15-21-32(4)22-16-26/h9-10,12-14,17,23,26H,2,5-8,11,15-16,18-22H2,1,3-4H3
• InChIKey: VBMJQTAZYLSDQQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine?

The IUPAC name of 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine (CID 155262859) is 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine.

What is the SMILES notation for 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine?

The canonical SMILES for 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine is C=C1C=C(N2CCCCC2)C2=C(C=CC(C3(C)C=CC(C4CCN(C)CC4)=CC3)=CC2)N1CC.

What is the InChIKey of 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine?

The InChIKey is VBMJQTAZYLSDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-5-34-24(2)23-30(33-19-7-6-8-20-33)28-11-9-27(10-12-29(28)34)31(3)17-13-25(14-18-31)26-15-21-32(4)22-16-26/h9-10,12-14,17,23,26H,2,5-8,11,15-16,18-22H2,1,3-4H3.

What are the key properties of 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine?

1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine has a molecular weight of 457.71 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 155262859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).