8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C22H30N6O — CID 145204373

IUPAC8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESC/C(N)=C/C=C(\N)N1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1
InChIInChI=1S/C22H30N6O/c1-15(23)4-7-20(24)28-11-9-27(10-12-28)14-16-5-6-17-19(13-16)26-22(29)18-3-2-8-25-21(17)18/h4-7,13,25H,2-3,8-12,14,23-24H2,1H3,(H,26,29)/b15-4-,20-7+
InChIKeySJXZQQOMAZAVME-ILNLXZNKSA-N
MW394.52 g/mol
LogP1.67
Rot. Bonds4

About 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 145204373) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID145204373
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESC/C(N)=C/C=C(\N)N1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1
InChIInChI=1S/C22H30N6O/c1-15(23)4-7-20(24)28-11-9-27(10-12-28)14-16-5-6-17-19(13-16)26-22(29)18-3-2-8-25-21(17)18/h4-7,13,25H,2-3,8-12,14,23-24H2,1H3,(H,26,29)/b15-4-,20-7+
InChIKeySJXZQQOMAZAVME-ILNLXZNKSA-N
XLogP1.67
TPSA103.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Related Compounds

8-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 145204402
8-[[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595879
8-[[4-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 145204389
8-(imidazol-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one;hydrochloride
CID 67381414
8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595845
8-[[2-methoxyethyl(methyl)amino]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424898
4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
CID 146221543
10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134586984
formaldehyde;10-methyl-8-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 162044922
5,6-dimethyl-3-[4-[(4-oxo-3,5-dihydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 170304885
3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde
CID 161349258
10-(2-methoxyethoxy)-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424904

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 145204373) is 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is C/C(N)=C/C=C(\N)N1CCN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CC1.
What is the InChIKey of 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is SJXZQQOMAZAVME-ILNLXZNKSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15(23)4-7-20(24)28-11-9-27(10-12-28)14-16-5-6-17-19(13-16)26-22(29)18-3-2-8-25-21(17)18/h4-7,13,25H,2-3,8-12,14,23-24H2,1H3,(H,26,29)/b15-4-,20-7+.
What are the key properties of 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 394.52 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 145204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).