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

C26H44N6O2 — CID 145482070

IUPACN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCN(CCC)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC(C)C
InChIInChI=1S/C26H44N6O2/c1-5-14-31(15-6-2)16-9-17-32(26(34)29-20(3)4)19-21-12-13-24(28-18-21)25(33)30-23-11-8-7-10-22(23)27/h7-8,10,12-13,20-21,23H,5-6,9,11,14-19,27H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyXSHQQPZSTHJSJT-UHFFFAOYSA-N
MW472.68 g/mol
LogP2.83
Rot. Bonds13

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

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 145482070) has the molecular formula C26H44N6O2 and a molecular weight of 472.68 g/mol. Its IUPAC name is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID145482070
Molecular FormulaC26H44N6O2
Molecular Weight472.68 g/mol
Exact Mass472.35
IUPAC NameN-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
SMILESCCCN(CCC)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC(C)C
InChIInChI=1S/C26H44N6O2/c1-5-14-31(15-6-2)16-9-17-32(26(34)29-20(3)4)19-21-12-13-24(28-18-21)25(33)30-23-11-8-7-10-22(23)27/h7-8,10,12-13,20-21,23H,5-6,9,11,14-19,27H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyXSHQQPZSTHJSJT-UHFFFAOYSA-N
XLogP2.83
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3E)-1-[2-(4-aminopiperidin-1-yl)ethyl]-N-carbamoyl-3-[(2Z)-2,3-dimethylpenta-2,4-dienylidene]-6-methylidene-2H-pyrazine-5-carboxamide
CID 89318177
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(C-methyl-N-propylcarbonimidoyl)carbamoyl-propylamino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488591
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
[6-[[3-[[Ethylcarbamoyl(propyl)amino]methyl]-2,3-dihydropyridine-6-carbonyl]amino]cyclohexa-1,3-dien-1-yl]carbamic acid
CID 145488661
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methoxycyclohexa-2,4-dien-1-yl)carbamoyl-pentylamino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488711
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
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488763
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]propanamide
CID 46989095
N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-hydroxy-4,6-dimethylnicotinamide
CID 72878579
6-isobutyl-4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrimidin-2(1H)-one
CID 131906230
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 N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide (CID 145482070) is N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-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-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is CCCN(CCC)CCCN(CC1C=CC(C(=O)NC2CC=CC=C2N)=NC1)C(=O)NC(C)C.
What is the InChIKey of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is XSHQQPZSTHJSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O2/c1-5-14-31(15-6-2)16-9-17-32(26(34)29-20(3)4)19-21-12-13-24(28-18-21)25(33)30-23-11-8-7-10-22(23)27/h7-8,10,12-13,20-21,23H,5-6,9,11,14-19,27H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide?
N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[3-(dipropylamino)propyl-(propan-2-ylcarbamoyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145482070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).