6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one

C34H35NO2 — CID 123915157

IUPAC6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one
SMILESCOc1ccc(CCC2C(=O)c3ccccc3CCCC23CN(Cc2cccc4ccccc24)C3)cc1
InChIInChI=1S/C34H35NO2/c1-37-29-18-15-25(16-19-29)17-20-32-33(36)31-14-5-3-9-27(31)12-7-21-34(32)23-35(24-34)22-28-11-6-10-26-8-2-4-13-30(26)28/h2-6,8-11,13-16,18-19,32H,7,12,17,20-24H2,1H3
InChIKeyADCUGMWVWUJMNK-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.12
Rot. Bonds6

About 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one

6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one (PubChem CID 123915157) has the molecular formula C34H35NO2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one
PubChem CID123915157
Molecular FormulaC34H35NO2
Molecular Weight489.66 g/mol
Exact Mass489.27
IUPAC Name6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one
SMILESCOc1ccc(CCC2C(=O)c3ccccc3CCCC23CN(Cc2cccc4ccccc24)C3)cc1
InChIInChI=1S/C34H35NO2/c1-37-29-18-15-25(16-19-29)17-20-32-33(36)31-14-5-3-9-27(31)12-7-21-34(32)23-35(24-34)22-28-11-6-10-26-8-2-4-13-30(26)28/h2-6,8-11,13-16,18-19,32H,7,12,17,20-24H2,1H3
InChIKeyADCUGMWVWUJMNK-UHFFFAOYSA-N
XLogP7.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one?
The IUPAC name of 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one (CID 123915157) is 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one?
The canonical SMILES for 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one is COc1ccc(CCC2C(=O)c3ccccc3CCCC23CN(Cc2cccc4ccccc24)C3)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one?
The InChIKey is ADCUGMWVWUJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO2/c1-37-29-18-15-25(16-19-29)17-20-32-33(36)31-14-5-3-9-27(31)12-7-21-34(32)23-35(24-34)22-28-11-6-10-26-8-2-4-13-30(26)28/h2-6,8-11,13-16,18-19,32H,7,12,17,20-24H2,1H3.
What are the key properties of 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one?
6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one has a molecular weight of 489.66 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)ethyl]-1'-(naphthalen-1-ylmethyl)spiro[6,8,9,10-tetrahydrobenzo[8]annulene-7,3'-azetidine]-5-one is sourced from PubChem (CID 123915157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).