1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine

C17H21ClN4O3 — CID 44571883

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
SMILESC=CCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C17H21ClN4O3/c1-3-8-25-15-9-12(2)16(22(23)24)17-20(6-7-21(15)17)11-13-4-5-14(18)19-10-13/h3-5,10,12,15H,1,6-9,11H2,2H3
InChIKeyPZXOZPSDLYADRB-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.87
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine

1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine (PubChem CID 44571883) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
PubChem CID44571883
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
SMILESC=CCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C17H21ClN4O3/c1-3-8-25-15-9-12(2)16(22(23)24)17-20(6-7-21(15)17)11-13-4-5-14(18)19-10-13/h3-5,10,12,15H,1,6-9,11H2,2H3
InChIKeyPZXOZPSDLYADRB-UHFFFAOYSA-N
XLogP2.87
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 122369895
1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-5-propoxy-7-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 44571986
(7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 172825826
(1R)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-11-oxa-2,5-diazatricyclo[6.2.1.02,6]undec-6-ene
CID 175540746
N-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-2,5,12-triazatricyclo[6.3.1.02,6]dodec-6-en-12-amine
CID 102127232
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dimethoxy-5-methyl-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole
CID 71517943
1-[(6-chloro-3-pyridinyl)methyl]-5-methoxy-7-nitro-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-5,6-diol
CID 89392550
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole
CID 71481357
1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
CID 89392554
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278119

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine (CID 44571883) is 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine is C=CCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
The InChIKey is PZXOZPSDLYADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-3-8-25-15-9-12(2)16(22(23)24)17-20(6-7-21(15)17)11-13-4-5-14(18)19-10-13/h3-5,10,12,15H,1,6-9,11H2,2H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine?
1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine has a molecular weight of 364.83 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine is sourced from PubChem (CID 44571883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).