6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H42N2O4 — CID 66625544

About 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66625544) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66625544
• Molecular Formula: C33H42N2O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.31
• IUPAC Name: 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCN(Cc1ccc(OC2CCN(C)CC2)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C33H42N2O4/c1-5-35(22-23-6-12-28(13-7-23)39-29-14-16-34(2)17-15-29)31-21-33(38-4)32(37-3)20-30(31)26-9-8-25-19-27(36)11-10-24(25)18-26/h6-7,10-13,19-21,26,29,36H,5,8-9,14-18,22H2,1-4H3
• InChIKey: SMSUGTVIPXHVMD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66625544) is 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OC2CCN(C)CC2)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1.

What is the InChIKey of 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is SMSUGTVIPXHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-5-35(22-23-6-12-28(13-7-23)39-29-14-16-34(2)17-15-29)31-21-33(38-4)32(37-3)20-30(31)26-9-8-25-19-27(36)11-10-24(25)18-26/h6-7,10-13,19-21,26,29,36H,5,8-9,14-18,22H2,1-4H3.

What are the key properties of 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 530.71 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[ethyl-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66625544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).