8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C62H54N6O7S — CID 5010783

IUPAC8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C62H54N6O7S/c1-40(43-21-9-4-10-22-43)63-61(73)67-50-34-29-41(20-17-35-66(2)39-42-18-7-3-8-19-42)38-48(50)62(59(67)72)52(57(70)65-60-64-49-27-15-16-28-51(49)76-60)54-58(71)75-55(45-25-13-6-14-26-45)53(44-23-11-5-12-24-44)68(54)56(62)46-30-32-47(33-31-46)74-37-36-69/h3-16,18-19,21-34,38,40,52-56,69H,35-37,39H2,1-2H3,(H,63,73)(H,64,65,70)
InChIKeyPBXSAFBNHYTBLU-UHFFFAOYSA-N
MW1027.22 g/mol
LogP9.93
Rot. Bonds13

About 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 5010783) has the molecular formula C62H54N6O7S and a molecular weight of 1027.22 g/mol. Its IUPAC name is 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID5010783
Molecular FormulaC62H54N6O7S
Molecular Weight1027.22 g/mol
Exact Mass1026.38
IUPAC Name8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C62H54N6O7S/c1-40(43-21-9-4-10-22-43)63-61(73)67-50-34-29-41(20-17-35-66(2)39-42-18-7-3-8-19-42)38-48(50)62(59(67)72)52(57(70)65-60-64-49-27-15-16-28-51(49)76-60)54-58(71)75-55(45-25-13-6-14-26-45)53(44-23-11-5-12-24-44)68(54)56(62)46-30-32-47(33-31-46)74-37-36-69/h3-16,18-19,21-34,38,40,52-56,69H,35-37,39H2,1-2H3,(H,63,73)(H,64,65,70)
InChIKeyPBXSAFBNHYTBLU-UHFFFAOYSA-N
XLogP9.93
TPSA153.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.22
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 5010783) is 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1.
What is the InChIKey of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is PBXSAFBNHYTBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54N6O7S/c1-40(43-21-9-4-10-22-43)63-61(73)67-50-34-29-41(20-17-35-66(2)39-42-18-7-3-8-19-42)38-48(50)62(59(67)72)52(57(70)65-60-64-49-27-15-16-28-51(49)76-60)54-58(71)75-55(45-25-13-6-14-26-45)53(44-23-11-5-12-24-44)68(54)56(62)46-30-32-47(33-31-46)74-37-36-69/h3-16,18-19,21-34,38,40,52-56,69H,35-37,39H2,1-2H3,(H,63,73)(H,64,65,70).
What are the key properties of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 1027.22 g/mol, XLogP of 9.93, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 5010783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).