5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid

C30H31N3O3 — CID 59178591

About 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid

5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 59178591) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 59178591
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
• SMILES: C[C@@H](NCC1CN(C(=O)c2ccc(C(=O)O)[nH]2)CCC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C30H31N3O3/c1-20(24-13-7-11-22-10-5-6-12-26(22)24)31-18-23-19-33(17-16-25(23)21-8-3-2-4-9-21)29(34)27-14-15-28(32-27)30(35)36/h2-15,20,23,25,31-32H,16-19H2,1H3,(H,35,36)/t20-,23?,25?/m1/s1
• InChIKey: HLSXCUZSFZWTRN-LQRWPSFBSA-N
• XLogP: 5.46
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid (CID 59178591) is 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid is C[C@@H](NCC1CN(C(=O)c2ccc(C(=O)O)[nH]2)CCC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is HLSXCUZSFZWTRN-LQRWPSFBSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20(24-13-7-11-22-10-5-6-12-26(22)24)31-18-23-19-33(17-16-25(23)21-8-3-2-4-9-21)29(34)27-14-15-28(32-27)30(35)36/h2-15,20,23,25,31-32H,16-19H2,1H3,(H,35,36)/t20-,23?,25?/m1/s1.

What are the key properties of 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid?

5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 481.60 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 59178591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).