3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide

C100H128N24O8 — CID 177480365

IUPAC3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN(CCC(=O)NCCN(CCC(=O)NCC/N=C1/CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCCN(CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1
InChIInChI=1S/C100H128N24O8/c1-9-118(10-2)81-37-39-85-87(71-81)132-88-72-82(119(11-3)12-4)38-40-86(88)100(85)84-36-26-25-35-83(84)99(131)120(100)66-65-117(61-45-97(129)109-55-63-115(57-41-93(125)105-51-47-101-89-67-73(5)111-121(89)77-27-17-13-18-28-77)58-42-94(126)106-52-48-102-90-68-74(6)112-122(90)78-29-19-14-20-30-78)62-46-98(130)110-56-64-116(59-43-95(127)107-53-49-103-91-69-75(7)113-123(91)79-31-21-15-22-32-79)60-44-96(128)108-54-50-104-92-70-76(8)114-124(92)80-33-23-16-24-34-80/h13-40,71-72H,9-12,41-70H2,1-8H3,(H,105,125)(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,130)/b101-89-,102-90+,103-91+,104-92+
InChIKeySLOPHHQRGZDGAL-PVUHLABCSA-N
MW1794.28 g/mol
LogP10.91
Rot. Bonds49

About 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide

3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide (PubChem CID 177480365) has the molecular formula C100H128N24O8 and a molecular weight of 1794.28 g/mol. Its IUPAC name is 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide
PubChem CID177480365
Molecular FormulaC100H128N24O8
Molecular Weight1794.28 g/mol
Exact Mass1793.03
IUPAC Name3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN(CCC(=O)NCCN(CCC(=O)NCC/N=C1/CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCCN(CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1
InChIInChI=1S/C100H128N24O8/c1-9-118(10-2)81-37-39-85-87(71-81)132-88-72-82(119(11-3)12-4)38-40-86(88)100(85)84-36-26-25-35-83(84)99(131)120(100)66-65-117(61-45-97(129)109-55-63-115(57-41-93(125)105-51-47-101-89-67-73(5)111-121(89)77-27-17-13-18-28-77)58-42-94(126)106-52-48-102-90-68-74(6)112-122(90)78-29-19-14-20-30-78)62-46-98(130)110-56-64-116(59-43-95(127)107-53-49-103-91-69-75(7)113-123(91)79-31-21-15-22-32-79)60-44-96(128)108-54-50-104-92-70-76(8)114-124(92)80-33-23-16-24-34-80/h13-40,71-72H,9-12,41-70H2,1-8H3,(H,105,125)(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,130)/b101-89-,102-90+,103-91+,104-92+
InChIKeySLOPHHQRGZDGAL-PVUHLABCSA-N
XLogP10.91
TPSA332.18 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.28
LogP ≤ 510.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide with MolForge

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Related Compounds

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2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
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2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
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4-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl]benzenesulfonamide
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N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide?
The IUPAC name of 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide (CID 177480365) is 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide.
What is the SMILES notation for 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide?
The canonical SMILES for 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN(CCC(=O)NCCN(CCC(=O)NCC/N=C1/CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCCN(CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1)CCC(=O)NCC/N=C1\CC(C)=NN1c1ccccc1.
What is the InChIKey of 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide?
The InChIKey is SLOPHHQRGZDGAL-PVUHLABCSA-N. The full InChI is InChI=1S/C100H128N24O8/c1-9-118(10-2)81-37-39-85-87(71-81)132-88-72-82(119(11-3)12-4)38-40-86(88)100(85)84-36-26-25-35-83(84)99(131)120(100)66-65-117(61-45-97(129)109-55-63-115(57-41-93(125)105-51-47-101-89-67-73(5)111-121(89)77-27-17-13-18-28-77)58-42-94(126)106-52-48-102-90-68-74(6)112-122(90)78-29-19-14-20-30-78)62-46-98(130)110-56-64-116(59-43-95(127)107-53-49-103-91-69-75(7)113-123(91)79-31-21-15-22-32-79)60-44-96(128)108-54-50-104-92-70-76(8)114-124(92)80-33-23-16-24-34-80/h13-40,71-72H,9-12,41-70H2,1-8H3,(H,105,125)(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,130)/b101-89-,102-90+,103-91+,104-92+.
What are the key properties of 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide?
3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide has a molecular weight of 1794.28 g/mol, XLogP of 10.91, 49 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethyl-[3-[2-[bis[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethylamino]-3-oxopropyl]amino]-N-[2-[(5-methyl-2-phenyl-4H-pyrazol-3-ylidene)amino]ethyl]propanamide is sourced from PubChem (CID 177480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).