2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol

C35H43NO3 — CID 171059035

About 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol

2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol (PubChem CID 171059035) has the molecular formula C35H43NO3 and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
• PubChem CID: 171059035
• Molecular Formula: C35H43NO3
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.32
• IUPAC Name: 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
• SMILES: COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(-c5ccccc5O)cc4CC[C@@H]3CC3CCC3)cc2)CC1
• InChI: InChI=1S/C35H43NO3/c1-38-35(39-2)26-18-20-36(21-19-26)30-15-12-25(13-16-30)34-29(22-24-6-5-7-24)11-10-28-23-27(14-17-32(28)34)31-8-3-4-9-33(31)37/h3-4,8-9,12-17,23-24,26,29,34-35,37H,5-7,10-11,18-22H2,1-2H3/t29-,34+/m1/s1
• InChIKey: UIGKPYSBJPLXRJ-SJHOIFEDSA-N
• XLogP: 7.78
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

The IUPAC name of 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol (CID 171059035) is 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol.

What is the SMILES notation for 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

The canonical SMILES for 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol is COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(-c5ccccc5O)cc4CC[C@@H]3CC3CCC3)cc2)CC1.

What is the InChIKey of 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

The InChIKey is UIGKPYSBJPLXRJ-SJHOIFEDSA-N. The full InChI is InChI=1S/C35H43NO3/c1-38-35(39-2)26-18-20-36(21-19-26)30-15-12-25(13-16-30)34-29(22-24-6-5-7-24)11-10-28-23-27(14-17-32(28)34)31-8-3-4-9-33(31)37/h3-4,8-9,12-17,23-24,26,29,34-35,37H,5-7,10-11,18-22H2,1-2H3/t29-,34+/m1/s1.

What are the key properties of 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol has a molecular weight of 525.73 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,6R)-6-(cyclobutylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol is sourced from PubChem (CID 171059035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).