3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

C36H42N4O3 — CID 123788706

IUPAC3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(CCC4CC5CC(O)CC56COCC46)cc3)c2c1)c1ccccn1
InChIInChI=1S/C36H42N4O3/c1-22(2)15-33(32-5-3-4-14-37-32)38-35(42)26-12-13-31-29(17-26)34(40-39-31)24-9-6-23(7-10-24)8-11-25-16-27-18-28(41)19-36(27)21-43-20-30(25)36/h3-7,9-10,12-14,17,22,25,27-28,30,33,41H,8,11,15-16,18-21H2,1-2H3,(H,38,42)(H,39,40)
InChIKeyWCUNYLSTNPCFRB-UHFFFAOYSA-N
MW578.76 g/mol
LogP6.50
Rot. Bonds9

About 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide

3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (PubChem CID 123788706) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
PubChem CID123788706
Molecular FormulaC36H42N4O3
Molecular Weight578.76 g/mol
Exact Mass578.33
IUPAC Name3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(CCC4CC5CC(O)CC56COCC46)cc3)c2c1)c1ccccn1
InChIInChI=1S/C36H42N4O3/c1-22(2)15-33(32-5-3-4-14-37-32)38-35(42)26-12-13-31-29(17-26)34(40-39-31)24-9-6-23(7-10-24)8-11-25-16-27-18-28(41)19-36(27)21-43-20-30(25)36/h3-7,9-10,12-14,17,22,25,27-28,30,33,41H,8,11,15-16,18-21H2,1-2H3,(H,38,42)(H,39,40)
InChIKeyWCUNYLSTNPCFRB-UHFFFAOYSA-N
XLogP6.50
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide with MolForge

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Related Compounds

3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
CID 123524250
3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-N-(3-methyl-1-phenylbutyl)-1H-indazole-5-carboxamide
CID 123166280
N-[cyclopropyl(pyridin-2-yl)methyl]-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-1H-indazole-5-carboxamide
CID 123393878
4-amino-3-(1-aminoethyl)-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 134567033
N-benzyl-3-[4-[3-(3-hydroxy-5-methylcycloheptyl)propyl]phenyl]-1H-indazole-5-carboxamide
CID 134567175
N-[cyclopropyl(phenyl)methyl]-3-(4-methylphenyl)-1H-indazole-5-carboxamide
CID 134567374
4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
N-[cyclopropyl-(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1H-indazole-5-carboxamide
CID 134567147
N-[1-(2-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047015
N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-4-carboxamide
CID 97244066
N-[cyclopropyl(phenyl)methyl]-3-[4-[(5-methyl-5-azatricyclo[4.2.0.01,4]octan-2-yl)oxy]phenyl]-1H-indazole-5-carboxamide
CID 123786779
N-(3-hydroxy-1-pyridin-2-ylpropyl)-5-propan-2-ylnaphthalene-2-carboxamide
CID 176698784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide (CID 123788706) is 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(CCC4CC5CC(O)CC56COCC46)cc3)c2c1)c1ccccn1.
What is the InChIKey of 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
The InChIKey is WCUNYLSTNPCFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-22(2)15-33(32-5-3-4-14-37-32)38-35(42)26-12-13-31-29(17-26)34(40-39-31)24-9-6-23(7-10-24)8-11-25-16-27-18-28(41)19-36(27)21-43-20-30(25)36/h3-7,9-10,12-14,17,22,25,27-28,30,33,41H,8,11,15-16,18-21H2,1-2H3,(H,38,42)(H,39,40).
What are the key properties of 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide?
3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(10-hydroxy-3-oxatricyclo[6.3.0.01,5]undecan-6-yl)ethyl]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 123788706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).