6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C35H46N2O4 — CID 66627406

About 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627406) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627406
• Molecular Formula: C35H46N2O4
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.35
• IUPAC Name: 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NC(C)Cc2ccc(OCCN3CCCCCC3)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C35H46N2O4/c1-25(20-26-8-14-31(15-9-26)41-19-18-37-16-6-4-5-7-17-37)36-33-24-35(40-3)34(39-2)23-32(33)29-11-10-28-22-30(38)13-12-27(28)21-29/h8-9,12-15,22-25,29,36,38H,4-7,10-11,16-21H2,1-3H3
• InChIKey: CGXBFHVORKLYRZ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 63.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627406) is 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(NC(C)Cc2ccc(OCCN3CCCCCC3)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC.

What is the InChIKey of 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is CGXBFHVORKLYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-25(20-26-8-14-31(15-9-26)41-19-18-37-16-6-4-5-7-17-37)36-33-24-35(40-3)34(39-2)23-32(33)29-11-10-28-22-30(38)13-12-27(28)21-29/h8-9,12-15,22-25,29,36,38H,4-7,10-11,16-21H2,1-3H3.

What are the key properties of 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 558.76 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).