1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid

C32H47N3O3 — CID 123509817

About 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 123509817) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 123509817
• Molecular Formula: C32H47N3O3
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.36
• IUPAC Name: 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCN1C(=O)CN(c1ccccc1)C1CC2CCCC(C1)N(C1CC3CCCC(CC3)C1)C2
• InChI: InChI=1S/C32H47N3O3/c36-31(33-16-6-13-30(33)32(37)38)22-35(26-10-2-1-3-11-26)29-19-25-9-5-12-27(20-29)34(21-25)28-17-23-7-4-8-24(18-28)15-14-23/h1-3,10-11,23-25,27-30H,4-9,12-22H2,(H,37,38)
• InChIKey: KIBCXHCVPIEWHO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid (CID 123509817) is 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CN(c1ccccc1)C1CC2CCCC(C1)N(C1CC3CCCC(CC3)C1)C2.

What is the InChIKey of 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KIBCXHCVPIEWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3/c36-31(33-16-6-13-30(33)32(37)38)22-35(26-10-2-1-3-11-26)29-19-25-9-5-12-27(20-29)34(21-25)28-17-23-7-4-8-24(18-28)15-14-23/h1-3,10-11,23-25,27-30H,4-9,12-22H2,(H,37,38).

What are the key properties of 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid?

1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 521.75 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(N-[9-(3-bicyclo[3.3.2]decanyl)-9-azabicyclo[3.3.2]decan-3-yl]anilino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123509817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).