2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C18H24N6O3 — CID 35416947

IUPAC2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(c2nc3ccccn3c2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C18H24N6O3/c25-16(21-8-3-4-9-21)14-20-7-5-10-22(13-12-20)17-18(24(26)27)23-11-2-1-6-15(23)19-17/h1-2,6,11H,3-5,7-10,12-14H2
InChIKeyDLVFHDICCJVRMO-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.38
Rot. Bonds4

About 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 35416947) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID35416947
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCN(c2nc3ccccn3c2[N+](=O)[O-])CC1)N1CCCC1
InChIInChI=1S/C18H24N6O3/c25-16(21-8-3-4-9-21)14-20-7-5-10-22(13-12-20)17-18(24(26)27)23-11-2-1-6-15(23)19-17/h1-2,6,11H,3-5,7-10,12-14H2
InChIKeyDLVFHDICCJVRMO-UHFFFAOYSA-N
XLogP1.38
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.38
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

N-benzyl-2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)piperazin-1-yl]acetamide
CID 30041112
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 42954841
2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 18142997
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
3-nitro-2-(4-pyrazol-1-ylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 100664637
N-(2,6-dimethylphenyl)-2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]acetamide
CID 55522816
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
2-[4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 43049504
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-nitroimidazo[1,2-a]pyridine
CID 24606851

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 35416947) is 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCCN(c2nc3ccccn3c2[N+](=O)[O-])CC1)N1CCCC1.
What is the InChIKey of 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DLVFHDICCJVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c25-16(21-8-3-4-9-21)14-20-7-5-10-22(13-12-20)17-18(24(26)27)23-11-2-1-6-15(23)19-17/h1-2,6,11H,3-5,7-10,12-14H2.
What are the key properties of 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 372.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitroimidazo[1,2-a]pyridin-2-yl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 35416947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).