1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione

C29H38ClN3O4 — CID 155069797

About 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione

1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione (PubChem CID 155069797) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione
• PubChem CID: 155069797
• Molecular Formula: C29H38ClN3O4
• Molecular Weight: 528.09 g/mol
• Exact Mass: 527.26
• IUPAC Name: 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione
• SMILES: COc1cccc(C(=O)C(=O)N2CCC(CC3CCN(c4ccc(C(O)N(C)C)c(Cl)c4)CC3)CC2)c1
• InChI: InChI=1S/C29H38ClN3O4/c1-31(2)28(35)25-8-7-23(19-26(25)30)32-13-9-20(10-14-32)17-21-11-15-33(16-12-21)29(36)27(34)22-5-4-6-24(18-22)37-3/h4-8,18-21,28,35H,9-17H2,1-3H3
• InChIKey: IGJRTKULAZFMMR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione?

The IUPAC name of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione (CID 155069797) is 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione.

What is the SMILES notation for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione?

The canonical SMILES for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione is COc1cccc(C(=O)C(=O)N2CCC(CC3CCN(c4ccc(C(O)N(C)C)c(Cl)c4)CC3)CC2)c1.

What is the InChIKey of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione?

The InChIKey is IGJRTKULAZFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-31(2)28(35)25-8-7-23(19-26(25)30)32-13-9-20(10-14-32)17-21-11-15-33(16-12-21)29(36)27(34)22-5-4-6-24(18-22)37-3/h4-8,18-21,28,35H,9-17H2,1-3H3.

What are the key properties of 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione?

1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione has a molecular weight of 528.09 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 155069797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).