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

C23H34N4O2 — CID 67671600

IUPACN-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide
SMILESCCCCN1[C@@H]2COC[C@H]1CC(NC(=O)c1nn(CC(C)C)c3ccccc13)C2
InChIInChI=1S/C23H34N4O2/c1-4-5-10-26-18-11-17(12-19(26)15-29-14-18)24-23(28)22-20-8-6-7-9-21(20)27(25-22)13-16(2)3/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,24,28)/t17?,18-,19+
InChIKeyQKJFOYJRPZSQLX-YQQQUEKLSA-N
MW398.55 g/mol
LogP3.45
Rot. Bonds7

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

N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide (PubChem CID 67671600) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide
PubChem CID67671600
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide
SMILESCCCCN1[C@@H]2COC[C@H]1CC(NC(=O)c1nn(CC(C)C)c3ccccc13)C2
InChIInChI=1S/C23H34N4O2/c1-4-5-10-26-18-11-17(12-19(26)15-29-14-18)24-23(28)22-20-8-6-7-9-21(20)27(25-22)13-16(2)3/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,24,28)/t17?,18-,19+
InChIKeyQKJFOYJRPZSQLX-YQQQUEKLSA-N
XLogP3.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide?
The IUPAC name of N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide (CID 67671600) is N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide?
The canonical SMILES for N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide is CCCCN1[C@@H]2COC[C@H]1CC(NC(=O)c1nn(CC(C)C)c3ccccc13)C2.
What is the InChIKey of N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide?
The InChIKey is QKJFOYJRPZSQLX-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-4-5-10-26-18-11-17(12-19(26)15-29-14-18)24-23(28)22-20-8-6-7-9-21(20)27(25-22)13-16(2)3/h6-9,16-19H,4-5,10-15H2,1-3H3,(H,24,28)/t17?,18-,19+.
What are the key properties of N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide?
N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide is sourced from PubChem (CID 67671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).