tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride

C36H51ClN2O7 — CID 157284515

IUPACtert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride
SMILESCOC1=C(CCCNC(=O)OC(C)(C)C)Cc2c(ccc(OC)c2OC)C1.COc1ccc2c(c1OC)CC1CCCN=C1C2.Cl
InChIInChI=1S/C21H31NO5.C15H19NO2.ClH/c1-21(2,3)27-20(23)22-11-7-8-15-12-16-14(13-18(15)25-5)9-10-17(24-4)19(16)26-6;1-17-14-6-5-10-9-13-11(4-3-7-16-13)8-12(10)15(14)18-2;/h9-10H,7-8,11-13H2,1-6H3,(H,22,23);5-6,11H,3-4,7-9H2,1-2H3;1H
InChIKeyFOXRMZAPOWDIJC-UHFFFAOYSA-N
MW659.26 g/mol
LogP7.08
Rot. Bonds9

About tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride

tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride (PubChem CID 157284515) has the molecular formula C36H51ClN2O7 and a molecular weight of 659.26 g/mol. Its IUPAC name is tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride
PubChem CID157284515
Molecular FormulaC36H51ClN2O7
Molecular Weight659.26 g/mol
Exact Mass658.34
IUPAC Nametert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride
SMILESCOC1=C(CCCNC(=O)OC(C)(C)C)Cc2c(ccc(OC)c2OC)C1.COc1ccc2c(c1OC)CC1CCCN=C1C2.Cl
InChIInChI=1S/C21H31NO5.C15H19NO2.ClH/c1-21(2,3)27-20(23)22-11-7-8-15-12-16-14(13-18(15)25-5)9-10-17(24-4)19(16)26-6;1-17-14-6-5-10-9-13-11(4-3-7-16-13)8-12(10)15(14)18-2;/h9-10H,7-8,11-13H2,1-6H3,(H,22,23);5-6,11H,3-4,7-9H2,1-2H3;1H
InChIKeyFOXRMZAPOWDIJC-UHFFFAOYSA-N
XLogP7.08
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride with MolForge

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Related Compounds

(4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride
CID 160584816
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
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tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[3-[(2,3,4-trimethoxybenzoyl)amino]cyclobutyl]carbamate
CID 146142219
tert-butyl N-[(5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]carbamate
CID 168830518
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
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CID 122158230
tert-butyl N-(7,8-dimethoxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 70202759
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride?
The IUPAC name of tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride (CID 157284515) is tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride?
The canonical SMILES for tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride is COC1=C(CCCNC(=O)OC(C)(C)C)Cc2c(ccc(OC)c2OC)C1.COc1ccc2c(c1OC)CC1CCCN=C1C2.Cl.
What is the InChIKey of tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride?
The InChIKey is FOXRMZAPOWDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5.C15H19NO2.ClH/c1-21(2,3)27-20(23)22-11-7-8-15-12-16-14(13-18(15)25-5)9-10-17(24-4)19(16)26-6;1-17-14-6-5-10-9-13-11(4-3-7-16-13)8-12(10)15(14)18-2;/h9-10H,7-8,11-13H2,1-6H3,(H,22,23);5-6,11H,3-4,7-9H2,1-2H3;1H.
What are the key properties of tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride?
tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride has a molecular weight of 659.26 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,7,8-trimethoxy-1,4-dihydronaphthalen-2-yl)propyl]carbamate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;hydrochloride is sourced from PubChem (CID 157284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).