3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

C65H56N4O6 — CID 139807029

IUPAC3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1Nc1ccc(C(C)(C)c3ccc(Nc4cc5c(cc4C)Oc4cc(N6CCCC6)ccc4C54OC(=O)c5ccccc54)cc3)cc1)C1(OC(=O)c3ccccc31)c1ccc(N3CCCC3)cc1O2
InChIInChI=1S/C65H56N4O6/c1-39-33-57-53(64(49-15-7-5-13-47(49)61(70)74-64)51-27-25-45(35-59(51)72-57)68-29-9-10-30-68)37-55(39)66-43-21-17-41(18-22-43)63(3,4)42-19-23-44(24-20-42)67-56-38-54-58(34-40(56)2)73-60-36-46(69-31-11-12-32-69)26-28-52(60)65(54)50-16-8-6-14-48(50)62(71)75-65/h5-8,13-28,33-38,66-67H,9-12,29-32H2,1-4H3
InChIKeyALIIMTZFGJZEKP-UHFFFAOYSA-N
MW989.19 g/mol
LogP14.45
Rot. Bonds8

About 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139807029) has the molecular formula C65H56N4O6 and a molecular weight of 989.19 g/mol. Its IUPAC name is 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139807029
Molecular FormulaC65H56N4O6
Molecular Weight989.19 g/mol
Exact Mass988.42
IUPAC Name3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1Nc1ccc(C(C)(C)c3ccc(Nc4cc5c(cc4C)Oc4cc(N6CCCC6)ccc4C54OC(=O)c5ccccc54)cc3)cc1)C1(OC(=O)c3ccccc31)c1ccc(N3CCCC3)cc1O2
InChIInChI=1S/C65H56N4O6/c1-39-33-57-53(64(49-15-7-5-13-47(49)61(70)74-64)51-27-25-45(35-59(51)72-57)68-29-9-10-30-68)37-55(39)66-43-21-17-41(18-22-43)63(3,4)42-19-23-44(24-20-42)67-56-38-54-58(34-40(56)2)73-60-36-46(69-31-11-12-32-69)26-28-52(60)65(54)50-16-8-6-14-48(50)62(71)75-65/h5-8,13-28,33-38,66-67H,9-12,29-32H2,1-4H3
InChIKeyALIIMTZFGJZEKP-UHFFFAOYSA-N
XLogP14.45
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.19
LogP ≤ 514.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
2'-anilino-6'-(3,3-diethyl-2-methylpyrrolidin-1-yl)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672501
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
2'-anilino-3'-methyl-6'-(2,3,3-trimethyl-4-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672496
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
2'-anilino-3'-methyl-6'-(2,4,4-trimethyl-3-propylpyrrolidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139672479
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
7-(2-methyl-5-pyrrolidin-1-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54221069
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139807029) is 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(cc1Nc1ccc(C(C)(C)c3ccc(Nc4cc5c(cc4C)Oc4cc(N6CCCC6)ccc4C54OC(=O)c5ccccc54)cc3)cc1)C1(OC(=O)c3ccccc31)c1ccc(N3CCCC3)cc1O2.
What is the InChIKey of 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ALIIMTZFGJZEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56N4O6/c1-39-33-57-53(64(49-15-7-5-13-47(49)61(70)74-64)51-27-25-45(35-59(51)72-57)68-29-9-10-30-68)37-55(39)66-43-21-17-41(18-22-43)63(3,4)42-19-23-44(24-20-42)67-56-38-54-58(34-40(56)2)73-60-36-46(69-31-11-12-32-69)26-28-52(60)65(54)50-16-8-6-14-48(50)62(71)75-65/h5-8,13-28,33-38,66-67H,9-12,29-32H2,1-4H3.
What are the key properties of 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 989.19 g/mol, XLogP of 14.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-2'-[4-[2-[4-[(3'-methyl-3-oxo-6'-pyrrolidin-1-ylspiro[2-benzofuran-1,9'-xanthene]-2'-yl)amino]phenyl]propan-2-yl]anilino]-6'-pyrrolidin-1-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139807029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).