[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone

C28H31Cl2N3O3 — CID 59265815

About [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone (PubChem CID 59265815) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
• PubChem CID: 59265815
• Molecular Formula: C28H31Cl2N3O3
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.17
• IUPAC Name: [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone
• SMILES: O=C(c1ccnc2ccc(O)cc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
• InChI: InChI=1S/C28H31Cl2N3O3/c29-25-3-1-18(14-26(25)30)13-19-6-10-33(16-20(19)17-34)21-7-11-32(12-8-21)28(36)23-5-9-31-27-4-2-22(35)15-24(23)27/h1-5,9,14-15,19-21,34-35H,6-8,10-13,16-17H2/t19?,20-/m0/s1
• InChIKey: SWKJUGFYBNUHTH-ANYOKISRSA-N
• XLogP: 5.02
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?

The IUPAC name of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone (CID 59265815) is [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone.

What is the SMILES notation for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?

The canonical SMILES for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone is O=C(c1ccnc2ccc(O)cc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.

What is the InChIKey of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?

The InChIKey is SWKJUGFYBNUHTH-ANYOKISRSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c29-25-3-1-18(14-26(25)30)13-19-6-10-33(16-20(19)17-34)21-7-11-32(12-8-21)28(36)23-5-9-31-27-4-2-22(35)15-24(23)27/h1-5,9,14-15,19-21,34-35H,6-8,10-13,16-17H2/t19?,20-/m0/s1.

What are the key properties of [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone?

[4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone has a molecular weight of 528.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-hydroxyquinolin-4-yl)methanone is sourced from PubChem (CID 59265815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).