3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide

C27H38N6O3 — CID 145488598

IUPAC3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide
SMILESCC(=O)C1=CC(NC(=O)N(CCCN(C)C)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)CC=C1
InChIInChI=1S/C27H38N6O3/c1-19(34)21-8-6-9-22(16-21)30-27(36)33(15-7-14-32(2)3)18-20-12-13-25(29-17-20)26(35)31-24-11-5-4-10-23(24)28/h4-6,8,10,12-13,16,20,22,24H,7,9,11,14-15,17-18,28H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyRAAJXRCGQPOYFB-UHFFFAOYSA-N
MW494.64 g/mol
LogP1.71
Rot. Bonds10

About 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide

3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide (PubChem CID 145488598) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide
PubChem CID145488598
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide
SMILESCC(=O)C1=CC(NC(=O)N(CCCN(C)C)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)CC=C1
InChIInChI=1S/C27H38N6O3/c1-19(34)21-8-6-9-22(16-21)30-27(36)33(15-7-14-32(2)3)18-20-12-13-25(29-17-20)26(35)31-24-11-5-4-10-23(24)28/h4-6,8,10,12-13,16,20,22,24H,7,9,11,14-15,17-18,28H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyRAAJXRCGQPOYFB-UHFFFAOYSA-N
XLogP1.71
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide with MolForge

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Related Compounds

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145482070
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488591
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[2-cyclohexa-2,4-dien-1-ylethylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488718
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
CID 50964246
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-hydroxy-4,6-dimethylnicotinamide
CID 72878579
N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide
CID 91760409
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-ethyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 162628207
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4-methyl-1-(3-methylbutyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 172660059

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide (CID 145488598) is 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide is CC(=O)C1=CC(NC(=O)N(CCCN(C)C)CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)CC=C1.
What is the InChIKey of 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide?
The InChIKey is RAAJXRCGQPOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-19(34)21-8-6-9-22(16-21)30-27(36)33(15-7-14-32(2)3)18-20-12-13-25(29-17-20)26(35)31-24-11-5-4-10-23(24)28/h4-6,8,10,12-13,16,20,22,24H,7,9,11,14-15,17-18,28H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide?
3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-acetylcyclohexa-2,4-dien-1-yl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-N-(2-aminocyclohexa-2,4-dien-1-yl)-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).