2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid

C67H56N4O12S — CID 137081474

IUPAC2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid
SMILESCCN(CC)c1ccc2c(CCC3CCCCN3Cc3c(O)ccc4cc(-c5nc6cccc(-c7ccc(C(Oc8ccc9c(oc(=O)c%10cc(OC)ccc%109)c8C)C(=O)O)cc7)c6s5)c(=O)oc34)c(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C67H56N4O12S/c1-5-70(6-2)41-23-25-45-46(57(67(77)81-56(45)33-41)62-68-51-14-7-8-16-55(51)80-62)26-22-40-12-9-10-31-71(40)35-50-53(72)29-21-39-32-49(66(76)83-59(39)50)63-69-52-15-11-13-43(61(52)84-63)37-17-19-38(20-18-37)60(64(73)74)79-54-30-28-47-44-27-24-42(78-4)34-48(44)65(75)82-58(47)36(54)3/h7-8,11,13-21,23-25,27-30,32-34,40,60,72H,5-6,9-10,12,22,26,31,35H2,1-4H3,(H,73,74)
InChIKeyFITDGMDNQJNIIM-UHFFFAOYSA-N
MW1141.27 g/mol
LogP13.97
Rot. Bonds16

About 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid

2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid (PubChem CID 137081474) has the molecular formula C67H56N4O12S and a molecular weight of 1141.27 g/mol. Its IUPAC name is 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid
PubChem CID137081474
Molecular FormulaC67H56N4O12S
Molecular Weight1141.27 g/mol
Exact Mass1140.36
IUPAC Name2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid
SMILESCCN(CC)c1ccc2c(CCC3CCCCN3Cc3c(O)ccc4cc(-c5nc6cccc(-c7ccc(C(Oc8ccc9c(oc(=O)c%10cc(OC)ccc%109)c8C)C(=O)O)cc7)c6s5)c(=O)oc34)c(-c3nc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C67H56N4O12S/c1-5-70(6-2)41-23-25-45-46(57(67(77)81-56(45)33-41)62-68-51-14-7-8-16-55(51)80-62)26-22-40-12-9-10-31-71(40)35-50-53(72)29-21-39-32-49(66(76)83-59(39)50)63-69-52-15-11-13-43(61(52)84-63)37-17-19-38(20-18-37)60(64(73)74)79-54-30-28-47-44-27-24-42(78-4)34-48(44)65(75)82-58(47)36(54)3/h7-8,11,13-21,23-25,27-30,32-34,40,60,72H,5-6,9-10,12,22,26,31,35H2,1-4H3,(H,73,74)
InChIKeyFITDGMDNQJNIIM-UHFFFAOYSA-N
XLogP13.97
TPSA212.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.27
LogP ≤ 513.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid?
The IUPAC name of 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid (CID 137081474) is 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid.
What is the SMILES notation for 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid?
The canonical SMILES for 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid is CCN(CC)c1ccc2c(CCC3CCCCN3Cc3c(O)ccc4cc(-c5nc6cccc(-c7ccc(C(Oc8ccc9c(oc(=O)c%10cc(OC)ccc%109)c8C)C(=O)O)cc7)c6s5)c(=O)oc34)c(-c3nc4ccccc4o3)c(=O)oc2c1.
What is the InChIKey of 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid?
The InChIKey is FITDGMDNQJNIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56N4O12S/c1-5-70(6-2)41-23-25-45-46(57(67(77)81-56(45)33-41)62-68-51-14-7-8-16-55(51)80-62)26-22-40-12-9-10-31-71(40)35-50-53(72)29-21-39-32-49(66(76)83-59(39)50)63-69-52-15-11-13-43(61(52)84-63)37-17-19-38(20-18-37)60(64(73)74)79-54-30-28-47-44-27-24-42(78-4)34-48(44)65(75)82-58(47)36(54)3/h7-8,11,13-21,23-25,27-30,32-34,40,60,72H,5-6,9-10,12,22,26,31,35H2,1-4H3,(H,73,74).
What are the key properties of 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid?
2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid has a molecular weight of 1141.27 g/mol, XLogP of 13.97, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[8-[[2-[2-[3-(1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]ethyl]piperidin-1-yl]methyl]-7-hydroxy-2-oxochromen-3-yl]-1,3-benzothiazol-7-yl]phenyl]-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetic acid is sourced from PubChem (CID 137081474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).