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

C30H45N7O2 — CID 145488718

IUPACN-(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
SMILESCN1CCN(CCCN(CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C(=O)NCCC2C=CC=CC2)CC1
InChIInChI=1S/C30H45N7O2/c1-35-18-20-36(21-19-35)16-7-17-37(30(39)32-15-14-24-8-3-2-4-9-24)23-25-12-13-28(33-22-25)29(38)34-27-11-6-5-10-26(27)31/h2-6,8,10,12-13,24-25,27H,7,9,11,14-23,31H2,1H3,(H,32,39)(H,34,38)
InChIKeyHVIWAHHCLPWCFP-UHFFFAOYSA-N
MW535.74 g/mol
LogP2.07
Rot. Bonds11

About 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

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 (PubChem CID 145488718) has the molecular formula C30H45N7O2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID145488718
Molecular FormulaC30H45N7O2
Molecular Weight535.74 g/mol
Exact Mass535.36
IUPAC NameN-(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
SMILESCN1CCN(CCCN(CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C(=O)NCCC2C=CC=CC2)CC1
InChIInChI=1S/C30H45N7O2/c1-35-18-20-36(21-19-35)16-7-17-37(30(39)32-15-14-24-8-3-2-4-9-24)23-25-12-13-28(33-22-25)29(38)34-27-11-6-5-10-26(27)31/h2-6,8,10,12-13,24-25,27H,7,9,11,14-23,31H2,1H3,(H,32,39)(H,34,38)
InChIKeyHVIWAHHCLPWCFP-UHFFFAOYSA-N
XLogP2.07
TPSA106.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.74
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(2-aminocyclohexa-2,4-dien-1-yl)-3-[[(3-fluorocyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488610
4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide
CID 88988526
(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
1-[6-(cyclopentylcarbamoylamino)-4a,5-dihydro-1,5-naphthyridin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 90144305
9-[(E)-1-aminopent-2-en-2-yl]-1-(1-propanoylpiperidin-4-yl)-3,4,5,6,9,10-hexahydropyrimido[5,4-c][1,5]naphthyridin-2-one
CID 121306632
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
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
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-[[(4-methylcyclohexa-2,4-dien-1-yl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]-2,3-dihydropyridine-6-carboxamide
CID 145488763
N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
CID 50956693
N-cyclohexyl-4-(1-oxo-8aH-isoquinoline-3-carbonyl)piperazine-1-carboxamide
CID 75269125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCCN(CC2C=CC(C(=O)NC3CC=CC=C3N)=NC2)C(=O)NCCC2C=CC=CC2)CC1.
What is the InChIKey of 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?
The InChIKey is HVIWAHHCLPWCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O2/c1-35-18-20-36(21-19-35)16-7-17-37(30(39)32-15-14-24-8-3-2-4-9-24)23-25-12-13-28(33-22-25)29(38)34-27-11-6-5-10-26(27)31/h2-6,8,10,12-13,24-25,27H,7,9,11,14-23,31H2,1H3,(H,32,39)(H,34,38).
What are the key properties of 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?
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 has a molecular weight of 535.74 g/mol, XLogP of 2.07, 11 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-[[2-cyclohexa-2,4-dien-1-ylethylcarbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 145488718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).