(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

C22H24N4O4 — CID 16960694

IUPAC(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1cccn2cc(COC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H24N4O4/c1-16-7-6-12-25-14-18(23-21(16)25)15-30-22(27)17-8-9-19(20(13-17)26(28)29)24-10-4-2-3-5-11-24/h6-9,12-14H,2-5,10-11,15H2,1H3
InChIKeyPPDBFDUHUYIUTE-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.29
Rot. Bonds5

About (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 16960694) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID16960694
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1cccn2cc(COC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H24N4O4/c1-16-7-6-12-25-14-18(23-21(16)25)15-30-22(27)17-8-9-19(20(13-17)26(28)29)24-10-4-2-3-5-11-24/h6-9,12-14H,2-5,10-11,15H2,1H3
InChIKeyPPDBFDUHUYIUTE-UHFFFAOYSA-N
XLogP4.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
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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Related Compounds

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
CID 27187833
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 16960740
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811

Frequently Asked Questions

What is the IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (CID 16960694) is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is Cc1cccn2cc(COC(=O)c3ccc(N4CCCCCC4)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is PPDBFDUHUYIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-16-7-6-12-25-14-18(23-21(16)25)15-30-22(27)17-8-9-19(20(13-17)26(28)29)24-10-4-2-3-5-11-24/h6-9,12-14H,2-5,10-11,15H2,1H3.
What are the key properties of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 408.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 16960694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).