[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate

C31H34N2O7S — CID 139604248

IUPAC[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate
SMILESCCCc1ccc2c(c1)CCc1ccc(OS(=O)(=O)O)nc1C2=C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C31H34N2O7S/c1-4-5-20-6-11-25-23(18-20)8-7-22-10-13-28(40-41(35,36)37)32-30(22)29(25)21-14-16-33(17-15-21)31(34)24-9-12-26(38-2)27(19-24)39-3/h6,9-13,18-19H,4-5,7-8,14-17H2,1-3H3,(H,35,36,37)
InChIKeyQINCKKDDOPOSPJ-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.07
Rot. Bonds7

About [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate

[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate (PubChem CID 139604248) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate
PubChem CID139604248
Molecular FormulaC31H34N2O7S
Molecular Weight578.69 g/mol
Exact Mass578.21
IUPAC Name[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate
SMILESCCCc1ccc2c(c1)CCc1ccc(OS(=O)(=O)O)nc1C2=C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C31H34N2O7S/c1-4-5-20-6-11-25-23(18-20)8-7-22-10-13-28(40-41(35,36)37)32-30(22)29(25)21-14-16-33(17-15-21)31(34)24-9-12-26(38-2)27(19-24)39-3/h6,9-13,18-19H,4-5,7-8,14-17H2,1-3H3,(H,35,36,37)
InChIKeyQINCKKDDOPOSPJ-UHFFFAOYSA-N
XLogP5.07
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate with MolForge

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Related Compounds

[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 4334700
[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3299911
N-benzyl-6,7-dimethoxy-N,2-dimethyl-1-oxo-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 15997043
2-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 24819442
5-[2-(Dimethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
CID 44556932
5-[2-(Diethylamino)ethyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
CID 44556933
5-[3-(Dimethylamino)propyl]-8,9-dimethoxybenzo[c][1,8]phenanthrolin-6-one
CID 44556934
[2-(3,4-Dimethoxyphenyl)-4-quinolyl](4-methylpiperazino)methanone
CID 2862464
6-(3,4-Dimethoxybenzoyl)-2-(2-methoxyethoxy)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 91907670
6-(3,4-Dimethoxybenzoyl)-2-ethoxy-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 91917844
3-(2-fluorophenyl)-6,7-dimethoxy-N,2-dimethyl-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122174586
[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 2862761

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate?
The IUPAC name of [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate (CID 139604248) is [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate.
What is the SMILES notation for [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate?
The canonical SMILES for [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate is CCCc1ccc2c(c1)CCc1ccc(OS(=O)(=O)O)nc1C2=C1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate?
The InChIKey is QINCKKDDOPOSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-4-5-20-6-11-25-23(18-20)8-7-22-10-13-28(40-41(35,36)37)32-30(22)29(25)21-14-16-33(17-15-21)31(34)24-9-12-26(38-2)27(19-24)39-3/h6,9-13,18-19H,4-5,7-8,14-17H2,1-3H3,(H,35,36,37).
What are the key properties of [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate?
[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate has a molecular weight of 578.69 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate is sourced from PubChem (CID 139604248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).