(2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C30H32N4O3 — CID 58286450

About (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286450) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• PubChem CID: 58286450
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• SMILES: CC(C)(C)[C@H](CC(=O)C1=Cc2ccccc2C1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2n1
• InChI: InChI=1S/C30H32N4O3/c1-30(2,3)25(16-27(35)21-12-19-8-4-5-9-20(19)13-21)28(36)32-17-24-14-23(32)18-33(24)29(37)26-15-22-10-6-7-11-34(22)31-26/h4-12,15,23-25H,13-14,16-18H2,1-3H3/t23-,24-,25+/m0/s1
• InChIKey: RVRMJDMVLAJYIW-CCDWMCETSA-N
• XLogP: 4.02
• TPSA: 74.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286450) is (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)C1=Cc2ccccc2C1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccn2n1.

What is the InChIKey of (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The InChIKey is RVRMJDMVLAJYIW-CCDWMCETSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-30(2,3)25(16-27(35)21-12-19-8-4-5-9-20(19)13-21)28(36)32-17-24-14-23(32)18-33(24)29(37)26-15-22-10-6-7-11-34(22)31-26/h4-12,15,23-25H,13-14,16-18H2,1-3H3/t23-,24-,25+/m0/s1.

What are the key properties of (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

(2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 496.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-4-(1H-inden-2-yl)-1-[(1S,4S)-5-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).