1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

C50H46ClN5O7S — CID 135373017

IUPAC1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCOc3ccc4c(c3)n3cccc3c(=O)n4CCCN3CCC(c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C50H46ClN5O7S/c51-33-8-6-31(7-9-33)32-18-24-54(25-19-32)21-4-23-56-42-17-13-37(30-44(42)55-22-3-5-43(55)47(56)59)61-26-2-1-20-52-49(64)53-34-10-14-39-38(27-34)48(60)63-50(39)40-15-11-35(57)28-45(40)62-46-29-36(58)12-16-41(46)50/h3,5-17,22,27-30,32,57-58H,1-2,4,18-21,23-26H2,(H2,52,53,64)
InChIKeyNADWVPNFRUWIIU-UHFFFAOYSA-N
MW896.47 g/mol
LogP9.30
Rot. Bonds12

About 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (PubChem CID 135373017) has the molecular formula C50H46ClN5O7S and a molecular weight of 896.47 g/mol. Its IUPAC name is 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.

Molecular Properties

Compound Name1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
PubChem CID135373017
Molecular FormulaC50H46ClN5O7S
Molecular Weight896.47 g/mol
Exact Mass895.28
IUPAC Name1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCOc3ccc4c(c3)n3cccc3c(=O)n4CCCN3CCC(c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C50H46ClN5O7S/c51-33-8-6-31(7-9-33)32-18-24-54(25-19-32)21-4-23-56-42-17-13-37(30-44(42)55-22-3-5-43(55)47(56)59)61-26-2-1-20-52-49(64)53-34-10-14-39-38(27-34)48(60)63-50(39)40-15-11-35(57)28-45(40)62-46-29-36(58)12-16-41(46)50/h3,5-17,22,27-30,32,57-58H,1-2,4,18-21,23-26H2,(H2,52,53,64)
InChIKeyNADWVPNFRUWIIU-UHFFFAOYSA-N
XLogP9.30
TPSA138.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.47
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The IUPAC name of 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea (CID 135373017) is 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea.
What is the SMILES notation for 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The canonical SMILES for 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCOc3ccc4c(c3)n3cccc3c(=O)n4CCCN3CCC(c4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
The InChIKey is NADWVPNFRUWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46ClN5O7S/c51-33-8-6-31(7-9-33)32-18-24-54(25-19-32)21-4-23-56-42-17-13-37(30-44(42)55-22-3-5-43(55)47(56)59)61-26-2-1-20-52-49(64)53-34-10-14-39-38(27-34)48(60)63-50(39)40-15-11-35(57)28-45(40)62-46-29-36(58)12-16-41(46)50/h3,5-17,22,27-30,32,57-58H,1-2,4,18-21,23-26H2,(H2,52,53,64).
What are the key properties of 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea?
1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea has a molecular weight of 896.47 g/mol, XLogP of 9.30, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-4-oxopyrrolo[1,2-a]quinoxalin-8-yl]oxybutyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea is sourced from PubChem (CID 135373017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).