N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide

C23H23N5O3 — CID 58932930

IUPACN-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H23N5O3/c29-22(23-9-13-5-14(10-23)7-15(6-13)11-23)27-20-8-18-19(12-24-20)26-21(25-18)16-1-3-17(4-2-16)28(30)31/h1-4,8,12-15H,5-7,9-11H2,(H,25,26)(H,24,27,29)
InChIKeyQQYSEFPDMBHFRJ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.69
Rot. Bonds4

About N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide

N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide (PubChem CID 58932930) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide
PubChem CID58932930
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H23N5O3/c29-22(23-9-13-5-14(10-23)7-15(6-13)11-23)27-20-8-18-19(12-24-20)26-21(25-18)16-1-3-17(4-2-16)28(30)31/h1-4,8,12-15H,5-7,9-11H2,(H,25,26)(H,24,27,29)
InChIKeyQQYSEFPDMBHFRJ-UHFFFAOYSA-N
XLogP4.69
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide (CID 58932930) is N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide is O=C(Nc1cc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide?
The InChIKey is QQYSEFPDMBHFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-22(23-9-13-5-14(10-23)7-15(6-13)11-23)27-20-8-18-19(12-24-20)26-21(25-18)16-1-3-17(4-2-16)28(30)31/h1-4,8,12-15H,5-7,9-11H2,(H,25,26)(H,24,27,29).
What are the key properties of N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide?
N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]adamantane-1-carboxamide is sourced from PubChem (CID 58932930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).