5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

C24H30N2O5 — CID 71114157

IUPAC5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3C=C([N+](=O)[O-])C=CC3)CC1)C2
InChIInChI=1S/C24H30N2O5/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)10-16-6-8-25(9-7-16)15-17-4-3-5-20(11-17)26(28)29/h3,5,11,13-14,16-17,19H,4,6-10,12,15H2,1-2H3
InChIKeyPYJSIZUFVSLWFC-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.90
Rot. Bonds7

About 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 71114157) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
PubChem CID71114157
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3C=C([N+](=O)[O-])C=CC3)CC1)C2
InChIInChI=1S/C24H30N2O5/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)10-16-6-8-25(9-7-16)15-17-4-3-5-20(11-17)26(28)29/h3,5,11,13-14,16-17,19H,4,6-10,12,15H2,1-2H3
InChIKeyPYJSIZUFVSLWFC-UHFFFAOYSA-N
XLogP3.90
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-bis(trideuteriomethoxy)-2,3-dihydroinden-1-one
CID 44819475

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (CID 71114157) is 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3C=C([N+](=O)[O-])C=CC3)CC1)C2.
What is the InChIKey of 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is PYJSIZUFVSLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-30-22-13-18-12-19(24(27)21(18)14-23(22)31-2)10-16-6-8-25(9-7-16)15-17-4-3-5-20(11-17)26(28)29/h3,5,11,13-14,16-17,19H,4,6-10,12,15H2,1-2H3.
What are the key properties of 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 426.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 71114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).