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

C34H41NO3 — CID 171059029

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

2-[(5R,6R)-6-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol (PubChem CID 171059029) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[(5R,6R)-6-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[(5R,6R)-6-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol
• PubChem CID: 171059029
• Molecular Formula: C34H41NO3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[(5R,6R)-6-(cyclopropylmethyl)-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]3CC3CC3)cc2)CC1
• InChI: InChI=1S/C34H41NO3/c1-37-34(38-2)25-17-19-35(20-18-25)29-14-11-24(12-15-29)33-28(21-23-7-8-23)10-9-27-22-26(13-16-31(27)33)30-5-3-4-6-32(30)36/h3-6,11-16,22-23,25,28,33-34,36H,7-10,17-21H2,1-2H3/t28-,33+/m1/s1
• InChIKey: JLVBEVIKRXIUOG-YDYNHKSESA-N
• XLogP: 7.39
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	7.39
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-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

The IUPAC name of 2-[(5R,6R)-6-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol (CID 171059029) is 2-[(5R,6R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol?

The canonical SMILES for 2-[(5R,6R)-6-(cyclopropylmethyl)-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]3CC3CC3)cc2)CC1.

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

The InChIKey is JLVBEVIKRXIUOG-YDYNHKSESA-N. The full InChI is InChI=1S/C34H41NO3/c1-37-34(38-2)25-17-19-35(20-18-25)29-14-11-24(12-15-29)33-28(21-23-7-8-23)10-9-27-22-26(13-16-31(27)33)30-5-3-4-6-32(30)36/h3-6,11-16,22-23,25,28,33-34,36H,7-10,17-21H2,1-2H3/t28-,33+/m1/s1.

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

2-[(5R,6R)-6-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol has a molecular weight of 511.71 g/mol, XLogP of 7.39, 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-(cyclopropylmethyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]phenol is sourced from PubChem (CID 171059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).