6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide

C32H37N5O3 — CID 162527631

About 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide (PubChem CID 162527631) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide
• PubChem CID: 162527631
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide
• SMILES: C=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)/N=C/C4CCC(N(C)CCOC)CC4)n3)cc12
• InChI: InChI=1S/C32H37N5O3/c1-22(19-33)20-34-31-27-18-25(11-10-24(27)12-15-30(31)40-4)28-6-5-7-29(36-28)32(38)35-21-23-8-13-26(14-9-23)37(2)16-17-39-3/h5-7,10-12,15,18,21,23,26,34H,1,8-9,13-14,16-17,20H2,2-4H3/b35-21+
• InChIKey: XEOZISGOIBPCGE-XICOUIIWSA-N
• XLogP: 5.75
• TPSA: 99.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide?

The IUPAC name of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide (CID 162527631) is 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide.

What is the SMILES notation for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide?

The canonical SMILES for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)/N=C/C4CCC(N(C)CCOC)CC4)n3)cc12.

What is the InChIKey of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide?

The InChIKey is XEOZISGOIBPCGE-XICOUIIWSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-22(19-33)20-34-31-27-18-25(11-10-24(27)12-15-30(31)40-4)28-6-5-7-29(36-28)32(38)35-21-23-8-13-26(14-9-23)37(2)16-17-39-3/h5-7,10-12,15,18,21,23,26,34H,1,8-9,13-14,16-17,20H2,2-4H3/b35-21+.

What are the key properties of 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide?

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methylidene]pyridine-2-carboxamide is sourced from PubChem (CID 162527631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).