2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine

C26H33N5O3 — CID 110311805

IUPAC2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine
SMILESCCOc1ccc(-c2nc3ccc(N)cn3c2CN2CC3(C)CC2CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C26H33N5O3/c1-5-34-22-8-6-17(10-20(22)31(32)33)24-21(30-13-18(27)7-9-23(30)28-24)14-29-16-26(4)12-19(29)11-25(2,3)15-26/h6-10,13,19H,5,11-12,14-16,27H2,1-4H3
InChIKeyVRJRUFCOOQSISK-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.29
Rot. Bonds6

About 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine

2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine (PubChem CID 110311805) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine.

Molecular Properties

Compound Name2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine
PubChem CID110311805
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine
SMILESCCOc1ccc(-c2nc3ccc(N)cn3c2CN2CC3(C)CC2CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C26H33N5O3/c1-5-34-22-8-6-17(10-20(22)31(32)33)24-21(30-13-18(27)7-9-23(30)28-24)14-29-16-26(4)12-19(29)11-25(2,3)15-26/h6-10,13,19H,5,11-12,14-16,27H2,1-4H3
InChIKeyVRJRUFCOOQSISK-UHFFFAOYSA-N
XLogP5.29
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.29
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 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The IUPAC name of 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine (CID 110311805) is 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine.
What is the SMILES notation for 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The canonical SMILES for 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine is CCOc1ccc(-c2nc3ccc(N)cn3c2CN2CC3(C)CC2CC(C)(C)C3)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
The InChIKey is VRJRUFCOOQSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-5-34-22-8-6-17(10-20(22)31(32)33)24-21(30-13-18(27)7-9-23(30)28-24)14-29-16-26(4)12-19(29)11-25(2,3)15-26/h6-10,13,19H,5,11-12,14-16,27H2,1-4H3.
What are the key properties of 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine?
2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine has a molecular weight of 463.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-nitrophenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]imidazo[1,2-a]pyridin-6-amine is sourced from PubChem (CID 110311805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).