N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide

C24H28N4O3 — CID 67845877

IUPACN-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
SMILESCOc1ccc(CN2[C@@H]3COC[C@H]2CC(NC(=O)c2nn(C)c4ccccc24)C3)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22-6-4-3-5-21(22)23(26-27)24(29)25-17-11-18-14-31-15-19(12-17)28(18)13-16-7-9-20(30-2)10-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,25,29)/t17?,18-,19+
InChIKeyUHXYPJZKDKQHAW-YQQQUEKLSA-N
MW420.51 g/mol
LogP2.74
Rot. Bonds5

About N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide

N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide (PubChem CID 67845877) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
PubChem CID67845877
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
SMILESCOc1ccc(CN2[C@@H]3COC[C@H]2CC(NC(=O)c2nn(C)c4ccccc24)C3)cc1
InChIInChI=1S/C24H28N4O3/c1-27-22-6-4-3-5-21(22)23(26-27)24(29)25-17-11-18-14-31-15-19(12-17)28(18)13-16-7-9-20(30-2)10-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,25,29)/t17?,18-,19+
InChIKeyUHXYPJZKDKQHAW-YQQQUEKLSA-N
XLogP2.74
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide (CID 67845877) is N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide is COc1ccc(CN2[C@@H]3COC[C@H]2CC(NC(=O)c2nn(C)c4ccccc24)C3)cc1.
What is the InChIKey of N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide?
The InChIKey is UHXYPJZKDKQHAW-YQQQUEKLSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-22-6-4-3-5-21(22)23(26-27)24(29)25-17-11-18-14-31-15-19(12-17)28(18)13-16-7-9-20(30-2)10-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,25,29)/t17?,18-,19+.
What are the key properties of N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide?
N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 67845877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).