N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide

C33H37ClN4O2 — CID 134562113

IUPACN-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CCC[C@@H](C4)N5C)cc3)c2c1)c1ccccc1Cl
InChIInChI=1S/C33H37ClN4O2/c1-20(2)31(27-9-4-5-10-29(27)34)35-33(39)22-13-16-30-28(17-22)32(37-36-30)21-11-14-25(15-12-21)40-26-18-23-7-6-8-24(19-26)38(23)3/h4-5,9-17,20,23-24,26,31H,6-8,18-19H2,1-3H3,(H,35,39)(H,36,37)/t23-,24+,26?,31?
InChIKeyCXJUNDMDXWYONL-GMGRHGQRSA-N
MW557.14 g/mol
LogP7.40
Rot. Bonds7

About N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide

N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide (PubChem CID 134562113) has the molecular formula C33H37ClN4O2 and a molecular weight of 557.14 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide
PubChem CID134562113
Molecular FormulaC33H37ClN4O2
Molecular Weight557.14 g/mol
Exact Mass556.26
IUPAC NameN-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CCC[C@@H](C4)N5C)cc3)c2c1)c1ccccc1Cl
InChIInChI=1S/C33H37ClN4O2/c1-20(2)31(27-9-4-5-10-29(27)34)35-33(39)22-13-16-30-28(17-22)32(37-36-30)21-11-14-25(15-12-21)40-26-18-23-7-6-8-24(19-26)38(23)3/h4-5,9-17,20,23-24,26,31H,6-8,18-19H2,1-3H3,(H,35,39)(H,36,37)/t23-,24+,26?,31?
InChIKeyCXJUNDMDXWYONL-GMGRHGQRSA-N
XLogP7.40
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide (CID 134562113) is N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide is CC(C)C(NC(=O)c1ccc2[nH]nc(-c3ccc(OC4C[C@H]5CCC[C@@H](C4)N5C)cc3)c2c1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide?
The InChIKey is CXJUNDMDXWYONL-GMGRHGQRSA-N. The full InChI is InChI=1S/C33H37ClN4O2/c1-20(2)31(27-9-4-5-10-29(27)34)35-33(39)22-13-16-30-28(17-22)32(37-36-30)21-11-14-25(15-12-21)40-26-18-23-7-6-8-24(19-26)38(23)3/h4-5,9-17,20,23-24,26,31H,6-8,18-19H2,1-3H3,(H,35,39)(H,36,37)/t23-,24+,26?,31?.
What are the key properties of N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide?
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide has a molecular weight of 557.14 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]phenyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 134562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).