4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide

C30H27N7O3 — CID 164970533

About 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide

4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 164970533) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 164970533
• Molecular Formula: C30H27N7O3
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2n1C=CN1C(C)=CC(=O)NC21
• InChI: InChI=1S/C30H27N7O3/c1-3-7-25(39)36-15-6-8-22(36)28-34-26(27-29-33-24(38)18-19(2)35(29)16-17-37(27)28)20-10-12-21(13-11-20)30(40)32-23-9-4-5-14-31-23/h4-5,9-14,16-18,22,29H,6,8,15H2,1-2H3,(H,33,38)(H,31,32,40)/t22-,29?/m0/s1
• InChIKey: VHSDPUDRPDJMPJ-RBQQCVMASA-N
• XLogP: 3.66
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide (CID 164970533) is 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2n1C=CN1C(C)=CC(=O)NC21.

What is the InChIKey of 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is VHSDPUDRPDJMPJ-RBQQCVMASA-N. The full InChI is InChI=1S/C30H27N7O3/c1-3-7-25(39)36-15-6-8-22(36)28-34-26(27-29-33-24(38)18-19(2)35(29)16-17-37(27)28)20-10-12-21(13-11-20)30(40)32-23-9-4-5-14-31-23/h4-5,9-14,16-18,22,29H,6,8,15H2,1-2H3,(H,33,38)(H,31,32,40)/t22-,29?/m0/s1.

What are the key properties of 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide?

4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 533.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-10-methyl-12-oxo-4,6,9,13-tetrazatricyclo[7.4.0.02,6]trideca-2,4,7,10-tetraen-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 164970533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).