naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate

C40H38N4O7S — CID 135252952

IUPACnaphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate
SMILESCc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(NC(=S)NCNOCCCCCCNC(=O)Oc3cccc4ccccc34)ccc21
InChIInChI=1S/C40H38N4O7S/c1-25-13-16-32-35(21-25)49-36-23-28(45)15-18-33(36)40(32)31-17-14-27(22-30(31)37(46)51-40)44-38(52)42-24-43-48-20-7-3-2-6-19-41-39(47)50-34-12-8-10-26-9-4-5-11-29(26)34/h4-5,8-18,21-23,43,45H,2-3,6-7,19-20,24H2,1H3,(H,41,47)(H2,42,44,52)
InChIKeyOGQZVUZNSXIIPT-UHFFFAOYSA-N
MW718.83 g/mol
LogP7.54
Rot. Bonds12

About naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate

naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate (PubChem CID 135252952) has the molecular formula C40H38N4O7S and a molecular weight of 718.83 g/mol. Its IUPAC name is naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate.

Molecular Properties

Compound Namenaphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate
PubChem CID135252952
Molecular FormulaC40H38N4O7S
Molecular Weight718.83 g/mol
Exact Mass718.25
IUPAC Namenaphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate
SMILESCc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(NC(=S)NCNOCCCCCCNC(=O)Oc3cccc4ccccc34)ccc21
InChIInChI=1S/C40H38N4O7S/c1-25-13-16-32-35(21-25)49-36-23-28(45)15-18-33(36)40(32)31-17-14-27(22-30(31)37(46)51-40)44-38(52)42-24-43-48-20-7-3-2-6-19-41-39(47)50-34-12-8-10-26-9-4-5-11-29(26)34/h4-5,8-18,21-23,43,45H,2-3,6-7,19-20,24H2,1H3,(H,41,47)(H2,42,44,52)
InChIKeyOGQZVUZNSXIIPT-UHFFFAOYSA-N
XLogP7.54
TPSA139.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate?
The IUPAC name of naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate (CID 135252952) is naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate.
What is the SMILES notation for naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate?
The canonical SMILES for naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate is Cc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(NC(=S)NCNOCCCCCCNC(=O)Oc3cccc4ccccc34)ccc21.
What is the InChIKey of naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate?
The InChIKey is OGQZVUZNSXIIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O7S/c1-25-13-16-32-35(21-25)49-36-23-28(45)15-18-33(36)40(32)31-17-14-27(22-30(31)37(46)51-40)44-38(52)42-24-43-48-20-7-3-2-6-19-41-39(47)50-34-12-8-10-26-9-4-5-11-29(26)34/h4-5,8-18,21-23,43,45H,2-3,6-7,19-20,24H2,1H3,(H,41,47)(H2,42,44,52).
What are the key properties of naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate?
naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate has a molecular weight of 718.83 g/mol, XLogP of 7.54, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate is sourced from PubChem (CID 135252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).