7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one

C40H37N5O6S — CID 137019703

IUPAC7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCc1csc(-c2cc3c(C4CCCN4Cc4c(O)ccc5cc(-c6nc7ccccc7n6C)c(=O)oc45)cc(O)c(CN4CCCC4)c3oc2=O)n1
InChIInChI=1S/C40H37N5O6S/c1-22-21-52-38(41-22)27-17-25-24(18-34(47)28(36(25)51-40(27)49)19-44-13-5-6-14-44)31-10-7-15-45(31)20-29-33(46)12-11-23-16-26(39(48)50-35(23)29)37-42-30-8-3-4-9-32(30)43(37)2/h3-4,8-9,11-12,16-18,21,31,46-47H,5-7,10,13-15,19-20H2,1-2H3
InChIKeyVFDUIHPFYOJMGN-UHFFFAOYSA-N
MW715.83 g/mol
LogP7.23
Rot. Bonds7

About 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one

7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 137019703) has the molecular formula C40H37N5O6S and a molecular weight of 715.83 g/mol. Its IUPAC name is 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID137019703
Molecular FormulaC40H37N5O6S
Molecular Weight715.83 g/mol
Exact Mass715.25
IUPAC Name7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCc1csc(-c2cc3c(C4CCCN4Cc4c(O)ccc5cc(-c6nc7ccccc7n6C)c(=O)oc45)cc(O)c(CN4CCCC4)c3oc2=O)n1
InChIInChI=1S/C40H37N5O6S/c1-22-21-52-38(41-22)27-17-25-24(18-34(47)28(36(25)51-40(27)49)19-44-13-5-6-14-44)31-10-7-15-45(31)20-29-33(46)12-11-23-16-26(39(48)50-35(23)29)37-42-30-8-3-4-9-32(30)43(37)2/h3-4,8-9,11-12,16-18,21,31,46-47H,5-7,10,13-15,19-20H2,1-2H3
InChIKeyVFDUIHPFYOJMGN-UHFFFAOYSA-N
XLogP7.23
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

7-Hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 144778382
6-Hexyl-3-[2-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-7-methylchromen-2-one;6-hexyl-7-hydroxy-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;methane
CID 158041707
3-(1,3-Benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one;3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;6-ethyl-7-hydroxy-4-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one;7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 158978819
8-(Azepan-1-ylmethyl)-7-hydroxy-3-(1-methylbenzimidazol-2-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one;7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 160728796

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 137019703) is 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one is Cc1csc(-c2cc3c(C4CCCN4Cc4c(O)ccc5cc(-c6nc7ccccc7n6C)c(=O)oc45)cc(O)c(CN4CCCC4)c3oc2=O)n1.
What is the InChIKey of 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is VFDUIHPFYOJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5O6S/c1-22-21-52-38(41-22)27-17-25-24(18-34(47)28(36(25)51-40(27)49)19-44-13-5-6-14-44)31-10-7-15-45(31)20-29-33(46)12-11-23-16-26(39(48)50-35(23)29)37-42-30-8-3-4-9-32(30)43(37)2/h3-4,8-9,11-12,16-18,21,31,46-47H,5-7,10,13-15,19-20H2,1-2H3.
What are the key properties of 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 715.83 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-[1-[[7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-oxochromen-8-yl]methyl]pyrrolidin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 137019703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).