N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

C27H37FN6O3 — CID 145488610

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488610) has the molecular formula C27H37FN6O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
• PubChem CID: 145488610
• Molecular Formula: C27H37FN6O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
• SMILES: NC1=CC=CCC1NC(=O)C1=NCC(CN(CCCN2CCOCC2)C(=O)NC2C=C(F)C=CC2)C=C1
• InChI: InChI=1S/C27H37FN6O3/c28-21-5-3-6-22(17-21)31-27(36)34(12-4-11-33-13-15-37-16-14-33)19-20-9-10-25(30-18-20)26(35)32-24-8-2-1-7-23(24)29/h1-3,5,7,9-10,17,20,22,24H,4,6,8,11-16,18-19,29H2,(H,31,36)(H,32,35)
• InChIKey: FWNVHRQDOLUMGZ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 112.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488610) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

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

The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is NC1=CC=CCC1NC(=O)C1=NCC(CN(CCCN2CCOCC2)C(=O)NC2C=C(F)C=CC2)C=C1.

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

The InChIKey is FWNVHRQDOLUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O3/c28-21-5-3-6-22(17-21)31-27(36)34(12-4-11-33-13-15-37-16-14-33)19-20-9-10-25(30-18-20)26(35)32-24-8-2-1-7-23(24)29/h1-3,5,7,9-10,17,20,22,24H,4,6,8,11-16,18-19,29H2,(H,31,36)(H,32,35).

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

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).