1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid

C33H35N3O3 — CID 59178518

About 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid

1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid (PubChem CID 59178518) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid
• PubChem CID: 59178518
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid
• SMILES: C[C@@H](NCC1CCN(C(=O)/C=C/c2cc(C(=O)O)n(C)c2)CC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C33H35N3O3/c1-23(28-14-8-12-25-11-6-7-13-29(25)28)34-20-27-17-18-36(22-30(27)26-9-4-3-5-10-26)32(37)16-15-24-19-31(33(38)39)35(2)21-24/h3-16,19,21,23,27,30,34H,17-18,20,22H2,1-2H3,(H,38,39)/b16-15+/t23-,27?,30?/m1/s1
• InChIKey: BTYBWABHNYBEGG-KDKOLFAJSA-N
• XLogP: 5.87
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid?

The IUPAC name of 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid (CID 59178518) is 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid is C[C@@H](NCC1CCN(C(=O)/C=C/c2cc(C(=O)O)n(C)c2)CC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid?

The InChIKey is BTYBWABHNYBEGG-KDKOLFAJSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-23(28-14-8-12-25-11-6-7-13-29(25)28)34-20-27-17-18-36(22-30(27)26-9-4-3-5-10-26)32(37)16-15-24-19-31(33(38)39)35(2)21-24/h3-16,19,21,23,27,30,34H,17-18,20,22H2,1-2H3,(H,38,39)/b16-15+/t23-,27?,30?/m1/s1.

What are the key properties of 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid?

1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid has a molecular weight of 521.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59178518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).