butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate

C86H82N4O10 — CID 139754527

IUPACbutyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate
SMILESCCCCOC(=O)N(c1ccc(C(C)(CC)c2ccc(N(C(=O)OCCCC)c3cc4c(cc3C)Oc3cc(N(CC)c5ccccc5C)ccc3C43OC(=O)c4ccccc43)cc2)cc1)c1cc2c(cc1C)Oc1cc(N(CC)c3ccccc3C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C86H82N4O10/c1-11-16-46-95-82(93)89(74-52-70-76(48-56(74)8)97-78-50-62(87(14-4)72-32-24-18-26-54(72)6)42-44-68(78)85(70)66-30-22-20-28-64(66)80(91)99-85)60-38-34-58(35-39-60)84(10,13-3)59-36-40-61(41-37-59)90(83(94)96-47-17-12-2)75-53-71-77(49-57(75)9)98-79-51-63(88(15-5)73-33-25-19-27-55(73)7)43-45-69(79)86(71)67-31-23-21-29-65(67)81(92)100-86/h18-45,48-53H,11-17,46-47H2,1-10H3
InChIKeyHQIZLCBUQJYTHW-UHFFFAOYSA-N
MW1331.62 g/mol
LogP21.24
Rot. Bonds19

About butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate

butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate (PubChem CID 139754527) has the molecular formula C86H82N4O10 and a molecular weight of 1331.62 g/mol. Its IUPAC name is butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate
PubChem CID139754527
Molecular FormulaC86H82N4O10
Molecular Weight1331.62 g/mol
Exact Mass1330.60
IUPAC Namebutyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate
SMILESCCCCOC(=O)N(c1ccc(C(C)(CC)c2ccc(N(C(=O)OCCCC)c3cc4c(cc3C)Oc3cc(N(CC)c5ccccc5C)ccc3C43OC(=O)c4ccccc43)cc2)cc1)c1cc2c(cc1C)Oc1cc(N(CC)c3ccccc3C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C86H82N4O10/c1-11-16-46-95-82(93)89(74-52-70-76(48-56(74)8)97-78-50-62(87(14-4)72-32-24-18-26-54(72)6)42-44-68(78)85(70)66-30-22-20-28-64(66)80(91)99-85)60-38-34-58(35-39-60)84(10,13-3)59-36-40-61(41-37-59)90(83(94)96-47-17-12-2)75-53-71-77(49-57(75)9)98-79-51-63(88(15-5)73-33-25-19-27-55(73)7)43-45-69(79)86(71)67-31-23-21-29-65(67)81(92)100-86/h18-45,48-53H,11-17,46-47H2,1-10H3
InChIKeyHQIZLCBUQJYTHW-UHFFFAOYSA-N
XLogP21.24
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.62
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate 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

methyl N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-N-[4-[2-[4-[[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-methoxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 139754561
6'-[cyclohexyl(methyl)amino]-2'-[4-[2-[4-[[6'-[cyclohexyl(methyl)amino]-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-ethylamino]phenyl]butan-2-yl]-N-ethylanilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139754514
6'-(N-ethyl-2-methylanilino)-2'-[4-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833520
3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394110
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544334

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate?
The IUPAC name of butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate (CID 139754527) is butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate.
What is the SMILES notation for butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate?
The canonical SMILES for butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate is CCCCOC(=O)N(c1ccc(C(C)(CC)c2ccc(N(C(=O)OCCCC)c3cc4c(cc3C)Oc3cc(N(CC)c5ccccc5C)ccc3C43OC(=O)c4ccccc43)cc2)cc1)c1cc2c(cc1C)Oc1cc(N(CC)c3ccccc3C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate?
The InChIKey is HQIZLCBUQJYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N4O10/c1-11-16-46-95-82(93)89(74-52-70-76(48-56(74)8)97-78-50-62(87(14-4)72-32-24-18-26-54(72)6)42-44-68(78)85(70)66-30-22-20-28-64(66)80(91)99-85)60-38-34-58(35-39-60)84(10,13-3)59-36-40-61(41-37-59)90(83(94)96-47-17-12-2)75-53-71-77(49-57(75)9)98-79-51-63(88(15-5)73-33-25-19-27-55(73)7)43-45-69(79)86(71)67-31-23-21-29-65(67)81(92)100-86/h18-45,48-53H,11-17,46-47H2,1-10H3.
What are the key properties of butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate?
butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate has a molecular weight of 1331.62 g/mol, XLogP of 21.24, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[2-[4-[butoxycarbonyl-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]phenyl]butan-2-yl]phenyl]-N-[6'-(N-ethyl-2-methylanilino)-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]carbamate is sourced from PubChem (CID 139754527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).