3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate

C31H39N2O4- — CID 140536636

IUPAC3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate
SMILESO=C1NC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C([O-])C2CCC3CCCCC3C2NC1=O
InChIInChI=1S/C31H40N2O4/c34-28-22-16-14-18-8-4-6-10-20(18)26(22)32-30(36)24(28)12-2-1-3-13-25-29(35)23-17-15-19-9-5-7-11-21(19)27(23)33-31(25)37/h1-3,12-13,18-23,26-27,34H,4-11,14-17H2,(H,32,36)(H,33,37)/p-1
InChIKeyZGKPQMCLYACKSW-UHFFFAOYSA-M
MW503.66 g/mol
LogP3.64
Rot. Bonds3

About 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate

3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate (PubChem CID 140536636) has the molecular formula C31H39N2O4- and a molecular weight of 503.66 g/mol. Its IUPAC name is 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate.

Molecular Properties

Compound Name3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate
PubChem CID140536636
Molecular FormulaC31H39N2O4-
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC Name3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate
SMILESO=C1NC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C([O-])C2CCC3CCCCC3C2NC1=O
InChIInChI=1S/C31H40N2O4/c34-28-22-16-14-18-8-4-6-10-20(18)26(22)32-30(36)24(28)12-2-1-3-13-25-29(35)23-17-15-19-9-5-7-11-21(19)27(23)33-31(25)37/h1-3,12-13,18-23,26-27,34H,4-11,14-17H2,(H,32,36)(H,33,37)/p-1
InChIKeyZGKPQMCLYACKSW-UHFFFAOYSA-M
XLogP3.64
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate with MolForge

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Related Compounds

3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-4-olate
CID 140536617
3-[5-(4-hydroxy-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromen-3-yl)penta-2,4-dienylidene]-4a,5,6,6a,7,8,9,10,10a,10b-decahydrobenzo[h]chromene-2,4-dione
CID 140536618
3-[5-(4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)penta-2,4-dienylidene]-4a,5,6,7,8,8a-hexahydrochromene-2,4-dione
CID 140536627
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)
CID 171369681
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
1-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 144585232
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
2-[(1E,3E)-5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
CID 20582275

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate?
The IUPAC name of 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate (CID 140536636) is 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate.
What is the SMILES notation for 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate?
The canonical SMILES for 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate is O=C1NC2C(CCC3CCCCC32)C(=O)C1=CC=CC=CC1=C([O-])C2CCC3CCCCC3C2NC1=O.
What is the InChIKey of 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate?
The InChIKey is ZGKPQMCLYACKSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H40N2O4/c34-28-22-16-14-18-8-4-6-10-20(18)26(22)32-30(36)24(28)12-2-1-3-13-25-29(35)23-17-15-19-9-5-7-11-21(19)27(23)33-31(25)37/h1-3,12-13,18-23,26-27,34H,4-11,14-17H2,(H,32,36)(H,33,37)/p-1.
What are the key properties of 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate?
3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate has a molecular weight of 503.66 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dioxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-3-ylidene)penta-1,3-dienyl]-2-oxo-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]quinolin-4-olate is sourced from PubChem (CID 140536636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).