2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone

C18H29N5O3 — CID 52808574

IUPAC2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N1CCC[C@H](CN2CCC(C)CC2)C1
InChIInChI=1S/C18H29N5O3/c1-14-5-8-20(9-6-14)10-16-4-3-7-21(11-16)18(24)13-22-12-17(23(25)26)19-15(22)2/h12,14,16H,3-11,13H2,1-2H3/t16-/m1/s1
InChIKeySIKRNMWUGDZBRP-MRXNPFEDSA-N
MW363.46 g/mol
LogP2.07
Rot. Bonds5

About 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone

2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 52808574) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID52808574
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N1CCC[C@H](CN2CCC(C)CC2)C1
InChIInChI=1S/C18H29N5O3/c1-14-5-8-20(9-6-14)10-16-4-3-7-21(11-16)18(24)13-22-12-17(23(25)26)19-15(22)2/h12,14,16H,3-11,13H2,1-2H3/t16-/m1/s1
InChIKeySIKRNMWUGDZBRP-MRXNPFEDSA-N
XLogP2.07
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
CID 119636443
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
3-amino-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 119953477
2-[1-[2-(3-nitropyrazol-1-yl)acetyl]piperidin-3-yl]acetic acid
CID 62690946

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone (CID 52808574) is 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone is Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCC[C@H](CN2CCC(C)CC2)C1.
What is the InChIKey of 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is SIKRNMWUGDZBRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-14-5-8-20(9-6-14)10-16-4-3-7-21(11-16)18(24)13-22-12-17(23(25)26)19-15(22)2/h12,14,16H,3-11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 52808574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).