N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide

C24H28N6O3 — CID 54317429

IUPACN-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide
SMILESCN1CC2CC(NC(=O)c3nn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)CC(C1)N2C
InChIInChI=1S/C24H28N6O3/c1-27-14-19-11-17(12-20(15-27)28(19)2)25-24(31)23-21-5-3-4-6-22(21)29(26-23)13-16-7-9-18(10-8-16)30(32)33/h3-10,17,19-20H,11-15H2,1-2H3,(H,25,31)
InChIKeySPFDQMYQPLMEEX-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.50
Rot. Bonds5

About N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide

N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide (PubChem CID 54317429) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide
PubChem CID54317429
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide
SMILESCN1CC2CC(NC(=O)c3nn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)CC(C1)N2C
InChIInChI=1S/C24H28N6O3/c1-27-14-19-11-17(12-20(15-27)28(19)2)25-24(31)23-21-5-3-4-6-22(21)29(26-23)13-16-7-9-18(10-8-16)30(32)33/h3-10,17,19-20H,11-15H2,1-2H3,(H,25,31)
InChIKeySPFDQMYQPLMEEX-UHFFFAOYSA-N
XLogP2.50
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide (CID 54317429) is N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide is CN1CC2CC(NC(=O)c3nn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)CC(C1)N2C.
What is the InChIKey of N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide?
The InChIKey is SPFDQMYQPLMEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-27-14-19-11-17(12-20(15-27)28(19)2)25-24(31)23-21-5-3-4-6-22(21)29(26-23)13-16-7-9-18(10-8-16)30(32)33/h3-10,17,19-20H,11-15H2,1-2H3,(H,25,31).
What are the key properties of N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide?
N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 54317429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).