4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one

C27H29N5O5 — CID 24799865

IUPAC4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(Cc3cc(=O)oc4cc(OC)ccc34)CC2)n1Cc1ccccc1
InChIInChI=1S/C27H29N5O5/c1-3-24-28-26(32(34)35)27(31(24)17-19-7-5-4-6-8-19)30-13-11-29(12-14-30)18-20-15-25(33)37-23-16-21(36-2)9-10-22(20)23/h4-10,15-16H,3,11-14,17-18H2,1-2H3
InChIKeyKDTSENREEWTLNQ-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.84
Rot. Bonds8

About 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one

4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 24799865) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID24799865
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(Cc3cc(=O)oc4cc(OC)ccc34)CC2)n1Cc1ccccc1
InChIInChI=1S/C27H29N5O5/c1-3-24-28-26(32(34)35)27(31(24)17-19-7-5-4-6-8-19)30-13-11-29(12-14-30)18-20-15-25(33)37-23-16-21(36-2)9-10-22(20)23/h4-10,15-16H,3,11-14,17-18H2,1-2H3
InChIKeyKDTSENREEWTLNQ-UHFFFAOYSA-N
XLogP3.84
TPSA106.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
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
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941
1-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)-4-[4-(3-methylphenyl)phenyl]piperazine
CID 71492394
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 71620149
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one (CID 24799865) is 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one is CCc1nc([N+](=O)[O-])c(N2CCN(Cc3cc(=O)oc4cc(OC)ccc34)CC2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is KDTSENREEWTLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-3-24-28-26(32(34)35)27(31(24)17-19-7-5-4-6-8-19)30-13-11-29(12-14-30)18-20-15-25(33)37-23-16-21(36-2)9-10-22(20)23/h4-10,15-16H,3,11-14,17-18H2,1-2H3.
What are the key properties of 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one?
4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 503.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 24799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).