ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride

C74H90ClN5O10 — CID 157470156

IUPACethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride
SMILESC.CC.CCO.CO.COc1ccc2c(c1)CCC(=O)C2.COc1ccc2c(c1)CCC(=O)C2=Cc1cccnc1.COc1ccc2c(c1)CCC(=O)C2Cc1cccnc1.COc1ccc2c(c1)CCC(N)C2Cc1cccnc1.Cl.O=Cc1cccnc1
InChIInChI=1S/C17H20N2O.C17H17NO2.C17H15NO2.C11H12O2.C6H5NO.C2H6O.C2H6.CH4O.CH4.ClH/c1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;2*1-20-14-5-6-15-13(10-14)4-7-17(19)16(15)9-12-3-2-8-18-11-12;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11;8-5-6-2-1-3-7-4-6;1-2-3;2*1-2;;/h2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;2-3,5-6,8,10-11,16H,4,7,9H2,1H3;2-3,5-6,8-11H,4,7H2,1H3;3,5,7H,2,4,6H2,1H3;1-5H;3H,2H2,1H3;1-2H3;2H,1H3;1H4;1H
InChIKeyARDOKLIKBNLVPZ-UHFFFAOYSA-N
MW1245.01 g/mol
LogP13.11
Rot. Bonds10

About ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride

ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride (PubChem CID 157470156) has the molecular formula C74H90ClN5O10 and a molecular weight of 1245.01 g/mol. Its IUPAC name is ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride.

Molecular Properties

Compound Nameethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride
PubChem CID157470156
Molecular FormulaC74H90ClN5O10
Molecular Weight1245.01 g/mol
Exact Mass1243.64
IUPAC Nameethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride
SMILESC.CC.CCO.CO.COc1ccc2c(c1)CCC(=O)C2.COc1ccc2c(c1)CCC(=O)C2=Cc1cccnc1.COc1ccc2c(c1)CCC(=O)C2Cc1cccnc1.COc1ccc2c(c1)CCC(N)C2Cc1cccnc1.Cl.O=Cc1cccnc1
InChIInChI=1S/C17H20N2O.C17H17NO2.C17H15NO2.C11H12O2.C6H5NO.C2H6O.C2H6.CH4O.CH4.ClH/c1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;2*1-20-14-5-6-15-13(10-14)4-7-17(19)16(15)9-12-3-2-8-18-11-12;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11;8-5-6-2-1-3-7-4-6;1-2-3;2*1-2;;/h2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;2-3,5-6,8,10-11,16H,4,7,9H2,1H3;2-3,5-6,8-11H,4,7H2,1H3;3,5,7H,2,4,6H2,1H3;1-5H;3H,2H2,1H3;1-2H3;2H,1H3;1H4;1H
InChIKeyARDOKLIKBNLVPZ-UHFFFAOYSA-N
XLogP13.11
TPSA223.24 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.01
LogP ≤ 513.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride with MolForge

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Related Compounds

methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;3-[(6-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]pyridine;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;pyridine-3-carbaldehyde
CID 91022348
2-Aminoethanol;1-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]-2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]ethanone;6-[2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]acetyl]pyridine-3-carbaldehyde
CID 157071193
4-[[3-[(5-Methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-amine;2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]-1-pyridin-3-ylethanone
CID 157881516
4-Aminocyclohexan-1-ol;methane;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
CID 158964900
4-Aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
CID 159310562
acetamide;5-(2-aminoethyl)-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl N-[2-(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]carbamate;tert-butyl N-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]carbamate;ethane;1-ethyl-6-methoxy-1,2,3,4-tetrahydronaphthalene;6-methoxy-3,4-dihydro-2H-naphthalen-1-one;2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile;bis(2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine);tetrakis(pyridine)
CID 159551557
3,6-Dimethyl-7-[(4-methylphenyl)methyl]quinoline-5,8-dione;7-[(3-methoxy-5-methylphenyl)methyl]-6-methylquinoline-5,8-dione;6-methyl-7-[(4-methylphenyl)methyl]quinoline-5,8-dione;7-methyl-6-[(4-methylphenyl)methyl]quinoline-5,8-dione
CID 159832020
4-Aminocyclohexan-1-ol;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methyl-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
CID 160092182
6-(4-Tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidin-4-yl]pyridine;2-piperidin-4-ylpyridine
CID 160120713
3,4-dihydro-1H-naphthalen-2-one;3,4-dimethoxybenzoyl chloride;N-[(3,4-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3,4-dimethoxy-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide;methane;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;3-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]pyridine;pyridine-3-carbaldehyde
CID 160373278
4-Aminocyclohexan-1-ol;methane;methanol;2-methoxy-5-pyridin-4-ylbenzaldehyde;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-ol;4-[(2-methoxy-5-pyridin-4-ylphenyl)methylamino]cyclohexan-1-one
CID 160760525
1,2-dimethyl-4-propan-2-ylbenzene;bis(2,3-dimethyl-5-propan-2-ylpyridine);bis(2,6-dimethyl-3-propan-2-ylpyridine);1-methoxy-4,5-dimethyl-2-propan-2-ylbenzene;2-methoxy-3-methyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;1-(2-methyl-5-propan-2-ylphenyl)ethanone;bis(2-methyl-3-propan-2-ylpyridine);2-methyl-4-propan-2-ylpyridine;tris(3-methyl-4-propan-2-ylpyridine);3-methyl-5-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-yl-1H-pyridin-2-one;1,2,4-trimethyl-5-propan-2-ylbenzene
CID 161053697

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride?
The IUPAC name of ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride (CID 157470156) is ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride.
What is the SMILES notation for ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride?
The canonical SMILES for ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride is C.CC.CCO.CO.COc1ccc2c(c1)CCC(=O)C2.COc1ccc2c(c1)CCC(=O)C2=Cc1cccnc1.COc1ccc2c(c1)CCC(=O)C2Cc1cccnc1.COc1ccc2c(c1)CCC(N)C2Cc1cccnc1.Cl.O=Cc1cccnc1.
What is the InChIKey of ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride?
The InChIKey is ARDOKLIKBNLVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C17H17NO2.C17H15NO2.C11H12O2.C6H5NO.C2H6O.C2H6.CH4O.CH4.ClH/c1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;2*1-20-14-5-6-15-13(10-14)4-7-17(19)16(15)9-12-3-2-8-18-11-12;1-13-11-5-3-8-6-10(12)4-2-9(8)7-11;8-5-6-2-1-3-7-4-6;1-2-3;2*1-2;;/h2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;2-3,5-6,8,10-11,16H,4,7,9H2,1H3;2-3,5-6,8-11H,4,7H2,1H3;3,5,7H,2,4,6H2,1H3;1-5H;3H,2H2,1H3;1-2H3;2H,1H3;1H4;1H.
What are the key properties of ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride?
ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride has a molecular weight of 1245.01 g/mol, XLogP of 13.11, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;methane;methanol;6-methoxy-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-2-one;6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;pyridine-3-carbaldehyde;hydrochloride is sourced from PubChem (CID 157470156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).