4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide

C24H33N5O4 — CID 87529036

IUPAC4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide
SMILESCc1ncc2n1C(=O)N(C1CCN([N+]([O-])(C(=O)OC(C)(C)C)C(C)c3ccccc3)CC1)C2
InChIInChI=1S/C24H33N5O4/c1-17(19-9-7-6-8-10-19)29(32,23(31)33-24(3,4)5)26-13-11-20(12-14-26)27-16-21-15-25-18(2)28(21)22(27)30/h6-10,15,17,20H,11-14,16H2,1-5H3
InChIKeyNRTAFEWTPOBZDK-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.37
Rot. Bonds4

About 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide

4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide (PubChem CID 87529036) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide.

Molecular Properties

Compound Name4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide
PubChem CID87529036
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide
SMILESCc1ncc2n1C(=O)N(C1CCN([N+]([O-])(C(=O)OC(C)(C)C)C(C)c3ccccc3)CC1)C2
InChIInChI=1S/C24H33N5O4/c1-17(19-9-7-6-8-10-19)29(32,23(31)33-24(3,4)5)26-13-11-20(12-14-26)27-16-21-15-25-18(2)28(21)22(27)30/h6-10,15,17,20H,11-14,16H2,1-5H3
InChIKeyNRTAFEWTPOBZDK-UHFFFAOYSA-N
XLogP4.37
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-4-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 91005830
tert-butyl N-ethyl-N-[1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 68646928
1-(4-chlorophenyl)-3-[(1R)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea;1-(4-chlorophenyl)-3-[(1S)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 159427910
6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfanyl-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
CID 66854284
tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90728140
tert-butyl-[(2R)-3-(4-cyanophenyl)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68646954
phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123894347
1-(4-iodophenyl)-3-[4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-4-oxobutan-2-yl]urea
CID 70841208
6-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)-7H-imidazo[1,5-c]imidazol-5-one
CID 23084041
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
CID 58858026
6-[1-[2-(6-chloronaphthalen-2-yl)sulfonylcyclopropanecarbonyl]piperidin-4-yl]-3-methyl-7H-imidazo[1,5-c]imidazol-5-one
CID 66854212
(2R)-N-(4-chlorophenyl)-2-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 58857969

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide?
The IUPAC name of 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide (CID 87529036) is 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide.
What is the SMILES notation for 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide?
The canonical SMILES for 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide is Cc1ncc2n1C(=O)N(C1CCN([N+]([O-])(C(=O)OC(C)(C)C)C(C)c3ccccc3)CC1)C2.
What is the InChIKey of 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide?
The InChIKey is NRTAFEWTPOBZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-17(19-9-7-6-8-10-19)29(32,23(31)33-24(3,4)5)26-13-11-20(12-14-26)27-16-21-15-25-18(2)28(21)22(27)30/h6-10,15,17,20H,11-14,16H2,1-5H3.
What are the key properties of 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide?
4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide has a molecular weight of 455.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(1-phenylethyl)piperidin-1-amine oxide is sourced from PubChem (CID 87529036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).