6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid

C30H30ClN3O2 — CID 59178568

About 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid

6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59178568) has the molecular formula C30H30ClN3O2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 59178568
• Molecular Formula: C30H30ClN3O2
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.20
• IUPAC Name: 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: C[C@@H](NCC1CCN(c2cc(Cl)ncc2C(=O)O)CC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C30H30ClN3O2/c1-20(24-13-7-11-21-10-5-6-12-25(21)24)32-17-23-14-15-34(19-27(23)22-8-3-2-4-9-22)28-16-29(31)33-18-26(28)30(35)36/h2-13,16,18,20,23,27,32H,14-15,17,19H2,1H3,(H,35,36)/t20-,23?,27?/m1/s1
• InChIKey: XWMSZGQJXHWPCT-ZDCWCPCNSA-N
• XLogP: 6.55
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid (CID 59178568) is 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid is C[C@@H](NCC1CCN(c2cc(Cl)ncc2C(=O)O)CC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is XWMSZGQJXHWPCT-ZDCWCPCNSA-N. The full InChI is InChI=1S/C30H30ClN3O2/c1-20(24-13-7-11-21-10-5-6-12-25(21)24)32-17-23-14-15-34(19-27(23)22-8-3-2-4-9-22)28-16-29(31)33-18-26(28)30(35)36/h2-13,16,18,20,23,27,32H,14-15,17,19H2,1H3,(H,35,36)/t20-,23?,27?/m1/s1.

What are the key properties of 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid?

6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 500.04 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59178568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).