7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one

C29H31N7O5 — CID 122192420

IUPAC7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(/C(=N/Nc3ccc4c(C)cc(=O)oc4c3)C(C)=O)CC2)n1Cc1ccccc1
InChIInChI=1S/C29H31N7O5/c1-4-25-30-28(36(39)40)29(35(25)18-21-8-6-5-7-9-21)34-14-12-33(13-15-34)27(20(3)37)32-31-22-10-11-23-19(2)16-26(38)41-24(23)17-22/h5-11,16-17,31H,4,12-15,18H2,1-3H3/b32-27+
InChIKeyUHUUSPUGNZSPMZ-QVAGMWBUSA-N
MW557.61 g/mol
LogP3.95
Rot. Bonds8

About 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one

7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one (PubChem CID 122192420) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one
PubChem CID122192420
Molecular FormulaC29H31N7O5
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(/C(=N/Nc3ccc4c(C)cc(=O)oc4c3)C(C)=O)CC2)n1Cc1ccccc1
InChIInChI=1S/C29H31N7O5/c1-4-25-30-28(36(39)40)29(35(25)18-21-8-6-5-7-9-21)34-14-12-33(13-15-34)27(20(3)37)32-31-22-10-11-23-19(2)16-26(38)41-24(23)17-22/h5-11,16-17,31H,4,12-15,18H2,1-3H3/b32-27+
InChIKeyUHUUSPUGNZSPMZ-QVAGMWBUSA-N
XLogP3.95
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 24799865
1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine
CID 71492394
7-[(2Z)-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-2-phenylchromen-4-one
CID 66572732
4-[(1-methylimidazol-2-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 118792501
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7610793
7-anilino-4-methylchromen-2-one
CID 804341
2-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 17021831
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one?
The IUPAC name of 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one (CID 122192420) is 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one is CCc1nc([N+](=O)[O-])c(N2CCN(/C(=N/Nc3ccc4c(C)cc(=O)oc4c3)C(C)=O)CC2)n1Cc1ccccc1.
What is the InChIKey of 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one?
The InChIKey is UHUUSPUGNZSPMZ-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-4-25-30-28(36(39)40)29(35(25)18-21-8-6-5-7-9-21)34-14-12-33(13-15-34)27(20(3)37)32-31-22-10-11-23-19(2)16-26(38)41-24(23)17-22/h5-11,16-17,31H,4,12-15,18H2,1-3H3/b32-27+.
What are the key properties of 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one?
7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one has a molecular weight of 557.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-2-[1-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxopropylidene]hydrazinyl]-4-methylchromen-2-one is sourced from PubChem (CID 122192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).