7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane

C35H40BrNO4 — CID 170729147

About 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane

7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane (PubChem CID 170729147) has the molecular formula C35H40BrNO4 and a molecular weight of 618.61 g/mol. Its IUPAC name is 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
• PubChem CID: 170729147
• Molecular Formula: C35H40BrNO4
• Molecular Weight: 618.61 g/mol
• Exact Mass: 617.21
• IUPAC Name: 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
• SMILES: COc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)ccc1C1=C(Br)CCc2cc(OCc3ccccc3)ccc21
• InChI: InChI=1S/C35H40BrNO4/c1-38-32-20-27(37-17-15-35(16-18-37)21-26(22-35)34(39-2)40-3)10-12-30(32)33-29-13-11-28(19-25(29)9-14-31(33)36)41-23-24-7-5-4-6-8-24/h4-8,10-13,19-20,26,34H,9,14-18,21-23H2,1-3H3
• InChIKey: DVDNAUPTIZYEDB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane?

The IUPAC name of 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane (CID 170729147) is 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane.

What is the SMILES notation for 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane?

The canonical SMILES for 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane is COc1cc(N2CCC3(CC2)CC(C(OC)OC)C3)ccc1C1=C(Br)CCc2cc(OCc3ccccc3)ccc21.

What is the InChIKey of 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane?

The InChIKey is DVDNAUPTIZYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrNO4/c1-38-32-20-27(37-17-15-35(16-18-37)21-26(22-35)34(39-2)40-3)10-12-30(32)33-29-13-11-28(19-25(29)9-14-31(33)36)41-23-24-7-5-4-6-8-24/h4-8,10-13,19-20,26,34H,9,14-18,21-23H2,1-3H3.

What are the key properties of 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane?

7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane has a molecular weight of 618.61 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 170729147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).