1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

C23H34N4O2 — CID 67673528

About 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide

1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (PubChem CID 67673528) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
• PubChem CID: 67673528
• Molecular Formula: C23H34N4O2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.27
• IUPAC Name: 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
• SMILES: CCCCN1[C@@H]2COC[C@H]1CC(NC(=O)c1nn([C@@H](C)CC)c3ccccc13)C2
• InChI: InChI=1S/C23H34N4O2/c1-4-6-11-26-18-12-17(13-19(26)15-29-14-18)24-23(28)22-20-9-7-8-10-21(20)27(25-22)16(3)5-2/h7-10,16-19H,4-6,11-15H2,1-3H3,(H,24,28)/t16-,17?,18-,19+/m0/s1
• InChIKey: UXSLMQZYBHYTDX-QBUWPKIASA-N
• XLogP: 3.77
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The IUPAC name of 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide (CID 67673528) is 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The canonical SMILES for 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is CCCCN1[C@@H]2COC[C@H]1CC(NC(=O)c1nn([C@@H](C)CC)c3ccccc13)C2.

What is the InChIKey of 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

The InChIKey is UXSLMQZYBHYTDX-QBUWPKIASA-N. The full InChI is InChI=1S/C23H34N4O2/c1-4-6-11-26-18-12-17(13-19(26)15-29-14-18)24-23(28)22-20-9-7-8-10-21(20)27(25-22)16(3)5-2/h7-10,16-19H,4-6,11-15H2,1-3H3,(H,24,28)/t16-,17?,18-,19+/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide?

1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide is sourced from PubChem (CID 67673528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).