N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

C31H46N6O4 — CID 145488674

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488674) has the molecular formula C31H46N6O4 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
• PubChem CID: 145488674
• Molecular Formula: C31H46N6O4
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.36
• IUPAC Name: N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
• SMILES: CCCN(CCC)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
• InChI: InChI=1S/C31H46N6O4/c1-3-14-36(15-4-2)16-7-17-37(31(39)34-24-11-13-28-29(20-24)41-19-18-40-28)22-23-10-12-27(33-21-23)30(38)35-26-9-6-5-8-25(26)32/h5-6,8,10,12-13,20,23-24,26H,3-4,7,9,11,14-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: JSRODZYEBKDRDW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?

The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488674) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

What is the SMILES notation for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?

The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is CCCN(CCC)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1.

What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?

The InChIKey is JSRODZYEBKDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O4/c1-3-14-36(15-4-2)16-7-17-37(31(39)34-24-11-13-28-29(20-24)41-19-18-40-28)22-23-10-12-27(33-21-23)30(38)35-26-9-6-5-8-25(26)32/h5-6,8,10,12-13,20,23-24,26H,3-4,7,9,11,14-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).