[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C31H31Cl2N3O2 — CID 57134719

About [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57134719) has the molecular formula C31H31Cl2N3O2 and a molecular weight of 548.51 g/mol. Its IUPAC name is [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
• PubChem CID: 57134719
• Molecular Formula: C31H31Cl2N3O2
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.18
• IUPAC Name: [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
• SMILES: Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3ccnc4ccccc34)C[C@@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C31H31Cl2N3O2/c1-19-13-20(2)15-23(14-19)31(38)36-12-10-24(17-29(36)30(37)21-7-8-26(32)27(33)16-21)35-18-22-9-11-34-28-6-4-3-5-25(22)28/h3-9,11,13-16,24,29-30,35,37H,10,12,17-18H2,1-2H3/t24-,29-,30+/m1/s1
• InChIKey: QHTQGXRJQAHYQL-DQWNXYKBSA-N
• XLogP: 6.66
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The IUPAC name of [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57134719) is [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

What is the SMILES notation for [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The canonical SMILES for [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3ccnc4ccccc34)C[C@@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

The InChIKey is QHTQGXRJQAHYQL-DQWNXYKBSA-N. The full InChI is InChI=1S/C31H31Cl2N3O2/c1-19-13-20(2)15-23(14-19)31(38)36-12-10-24(17-29(36)30(37)21-7-8-26(32)27(33)16-21)35-18-22-9-11-34-28-6-4-3-5-25(22)28/h3-9,11,13-16,24,29-30,35,37H,10,12,17-18H2,1-2H3/t24-,29-,30+/m1/s1.

What are the key properties of [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?

[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 548.51 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57134719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).