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

C25H33N5O4 — CID 145488654

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C25H33N5O4/c1-2-11-30(25(32)28-18-8-10-22-23(14-18)34-13-12-33-22)16-17-7-9-21(27-15-17)24(31)29-20-6-4-3-5-19(20)26/h3-5,7,9-10,14,17-18,20H,2,6,8,11-13,15-16,26H2,1H3,(H,28,32)(H,29,31)
InChIKeyHYOZPUSGWXKABO-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.91
Rot. Bonds7

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488654) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145488654
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C25H33N5O4/c1-2-11-30(25(32)28-18-8-10-22-23(14-18)34-13-12-33-22)16-17-7-9-21(27-15-17)24(31)29-20-6-4-3-5-19(20)26/h3-5,7,9-10,14,17-18,20H,2,6,8,11-13,15-16,26H2,1H3,(H,28,32)(H,29,31)
InChIKeyHYOZPUSGWXKABO-UHFFFAOYSA-N
XLogP1.91
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488654) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[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-[[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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is 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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is HYOZPUSGWXKABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-11-30(25(32)28-18-8-10-22-23(14-18)34-13-12-33-22)16-17-7-9-21(27-15-17)24(31)29-20-6-4-3-5-19(20)26/h3-5,7,9-10,14,17-18,20H,2,6,8,11-13,15-16,26H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 1.91, 7 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-[[propyl(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).