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

C27H38N6O4 — CID 145488658

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCN(C)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C27H38N6O4/c1-32(2)12-5-13-33(27(35)30-20-9-11-24-25(16-20)37-15-14-36-24)18-19-8-10-23(29-17-19)26(34)31-22-7-4-3-6-21(22)28/h3-4,6,8,10-11,16,19-20,22H,5,7,9,12-15,17-18,28H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyGNPAUEBVVMZBLB-UHFFFAOYSA-N
MW510.64 g/mol
LogP1.45
Rot. Bonds9

About N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488658) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)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-[[3-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145488658
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCN(C)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC1C=C2OCCOC2=CC1
InChIInChI=1S/C27H38N6O4/c1-32(2)12-5-13-33(27(35)30-20-9-11-24-25(16-20)37-15-14-36-24)18-19-8-10-23(29-17-19)26(34)31-22-7-4-3-6-21(22)28/h3-4,6,8,10-11,16,19-20,22H,5,7,9,12-15,17-18,28H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyGNPAUEBVVMZBLB-UHFFFAOYSA-N
XLogP1.45
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)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-[[3-(dimethylamino)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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145488658) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is CN(C)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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is GNPAUEBVVMZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-32(2)12-5-13-33(27(35)30-20-9-11-24-25(16-20)37-15-14-36-24)18-19-8-10-23(29-17-19)26(34)31-22-7-4-3-6-21(22)28/h3-4,6,8,10-11,16,19-20,22H,5,7,9,12-15,17-18,28H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dimethylamino)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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.45, 9 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-(dimethylamino)propyl-(2,3,6,7-tetrahydro-1,4-benzodioxin-6-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).