N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide

C26H37N5O3 — CID 145488711

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488711) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide
• PubChem CID: 145488711
• Molecular Formula: C26H37N5O3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.29
• IUPAC Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide
• SMILES: CCCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=CC(OC)=CC1
• InChI: InChI=1S/C26H37N5O3/c1-3-4-7-16-31(26(33)29-20-11-13-21(34-2)14-12-20)18-19-10-15-24(28-17-19)25(32)30-23-9-6-5-8-22(23)27/h5-6,8,10-11,13-15,19-20,23H,3-4,7,9,12,16-18,27H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: YBTBSWBDRVYJGK-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 109.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide?

The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488711) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide.

What is the SMILES notation for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide?

The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide is CCCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=CC(OC)=CC1.

What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide?

The InChIKey is YBTBSWBDRVYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-3-4-7-16-31(26(33)29-20-11-13-21(34-2)14-12-20)18-19-10-15-24(28-17-19)25(32)30-23-9-6-5-8-22(23)27/h5-6,8,10-11,13-15,19-20,23H,3-4,7,9,12,16-18,27H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide?

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).