(2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

C25H28N4O3 — CID 24853122

About (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 24853122) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 24853122
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(CN1C(=O)c4ccccc4C1=O)(C3)C2
• InChI: InChI=1S/C25H28N4O3/c26-12-18-4-3-7-28(18)21(30)13-27-25-10-16-8-17(25)11-24(9-16,14-25)15-29-22(31)19-5-1-2-6-20(19)23(29)32/h1-2,5-6,16-18,27H,3-4,7-11,13-15H2/t16?,17?,18-,24?,25?/m0/s1
• InChIKey: BTDWFBQWYGHVEL-HMHLJQIMSA-N
• XLogP: 2.34
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 24853122) is (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC1CC(CN1C(=O)c4ccccc4C1=O)(C3)C2.

What is the InChIKey of (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is BTDWFBQWYGHVEL-HMHLJQIMSA-N. The full InChI is InChI=1S/C25H28N4O3/c26-12-18-4-3-7-28(18)21(30)13-27-25-10-16-8-17(25)11-24(9-16,14-25)15-29-22(31)19-5-1-2-6-20(19)23(29)32/h1-2,5-6,16-18,27H,3-4,7-11,13-15H2/t16?,17?,18-,24?,25?/m0/s1.

What are the key properties of (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 432.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24853122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).