7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one

C23H26N4O3+2 — CID 135486559

IUPAC7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one
SMILESCn1c(-c2cc3ccc(O)c(C[NH+]4CC[NH+](C)CC4)c3oc2=O)nc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13,28H,9-12,14H2,1-2H3/p+2
InChIKeyQRUVRCUIYMEFSZ-UHFFFAOYSA-P
MW406.49 g/mol
LogP-0.03
Rot. Bonds3

About 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one

7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one (PubChem CID 135486559) has the molecular formula C23H26N4O3+2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one
PubChem CID135486559
Molecular FormulaC23H26N4O3+2
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one
SMILESCn1c(-c2cc3ccc(O)c(C[NH+]4CC[NH+](C)CC4)c3oc2=O)nc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13,28H,9-12,14H2,1-2H3/p+2
InChIKeyQRUVRCUIYMEFSZ-UHFFFAOYSA-P
XLogP-0.03
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one
CID 135505079
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 951231
7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 87679527
6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 4755245
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
8-(diethylaminomethyl)-6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-4-one
CID 1130511
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
CID 6000706
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2-propan-2-ylchromen-7-olate
CID 1386805
7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 7126048

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one (CID 135486559) is 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one is Cn1c(-c2cc3ccc(O)c(C[NH+]4CC[NH+](C)CC4)c3oc2=O)nc2ccccc21.
What is the InChIKey of 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one?
The InChIKey is QRUVRCUIYMEFSZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H24N4O3/c1-25-9-11-27(12-10-25)14-17-20(28)8-7-15-13-16(23(29)30-21(15)17)22-24-18-5-3-4-6-19(18)26(22)2/h3-8,13,28H,9-12,14H2,1-2H3/p+2.
What are the key properties of 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one?
7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one has a molecular weight of 406.49 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 135486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).