3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide

C31H35N5O3 — CID 118735399

IUPAC3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=1S/C31H35N5O3/c1-19(2)13-29(28-5-3-4-12-32-28)33-31(38)21-8-11-27-26(14-21)30(35-34-27)20-6-9-22(10-7-20)36-23-15-25(37)16-24(36)18-39-17-23/h3-12,14,19,23-25,29,37H,13,15-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/m1/s1
InChIKeyCHAZIKNZOXHZJA-CWHUZLPRSA-N
MW525.65 g/mol
LogP4.87
Rot. Bonds7

About 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide

3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (PubChem CID 118735399) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
PubChem CID118735399
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=1S/C31H35N5O3/c1-19(2)13-29(28-5-3-4-12-32-28)33-31(38)21-8-11-27-26(14-21)30(35-34-27)20-6-9-22(10-7-20)36-23-15-25(37)16-24(36)18-39-17-23/h3-12,14,19,23-25,29,37H,13,15-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/m1/s1
InChIKeyCHAZIKNZOXHZJA-CWHUZLPRSA-N
XLogP4.87
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (CID 118735399) is 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1.
What is the InChIKey of 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The InChIKey is CHAZIKNZOXHZJA-CWHUZLPRSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-19(2)13-29(28-5-3-4-12-32-28)33-31(38)21-8-11-27-26(14-21)30(35-34-27)20-6-9-22(10-7-20)36-23-15-25(37)16-24(36)18-39-17-23/h3-12,14,19,23-25,29,37H,13,15-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/m1/s1.
What are the key properties of 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,5R)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 118735399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).