benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C27H27NO3 — CID 171967166

IUPACbenzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C27H27NO3/c1-30-26-15-14-23(24-12-5-6-13-25(24)26)20-16-21-10-7-11-22(17-20)28(21)27(29)31-18-19-8-3-2-4-9-19/h2-6,8-9,12-16,21-22H,7,10-11,17-18H2,1H3
InChIKeySMOJKJORAOTGLH-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.20
Rot. Bonds4

About benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967166) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967166
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Namebenzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C27H27NO3/c1-30-26-15-14-23(24-12-5-6-13-25(24)26)20-16-21-10-7-11-22(17-20)28(21)27(29)31-18-19-8-3-2-4-9-19/h2-6,8-9,12-16,21-22H,7,10-11,17-18H2,1H3
InChIKeySMOJKJORAOTGLH-UHFFFAOYSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967404
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967641
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967166) is benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is SMOJKJORAOTGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-30-26-15-14-23(24-12-5-6-13-25(24)26)20-16-21-10-7-11-22(17-20)28(21)27(29)31-18-19-8-3-2-4-9-19/h2-6,8-9,12-16,21-22H,7,10-11,17-18H2,1H3.
What are the key properties of benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).