8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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

C59H51N5O7S — CID 3693483

IUPAC8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C59H51N5O7S/c1-37(40-18-8-3-9-19-40)60-58(69)63-47-33-28-39(27-26-38-16-6-2-7-17-38)36-45(47)59(56(63)68)49(54(66)62-57-61-46-24-14-15-25-48(46)72-57)51-55(67)71-52(42-22-12-5-13-23-42)50(41-20-10-4-11-21-41)64(51)53(59)43-29-31-44(32-30-43)70-35-34-65/h3-5,8-16,18-25,28-33,36-37,49-53,65H,2,6-7,17,34-35H2,1H3,(H,60,69)(H,61,62,66)
InChIKeyMYMRVJOXRLQNTH-UHFFFAOYSA-N
MW974.15 g/mol
LogP10.29
Rot. Bonds10

About 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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 3693483) has the molecular formula C59H51N5O7S and a molecular weight of 974.15 g/mol. Its IUPAC name is 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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 CID3693483
Molecular FormulaC59H51N5O7S
Molecular Weight974.15 g/mol
Exact Mass973.35
IUPAC Name8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C59H51N5O7S/c1-37(40-18-8-3-9-19-40)60-58(69)63-47-33-28-39(27-26-38-16-6-2-7-17-38)36-45(47)59(56(63)68)49(54(66)62-57-61-46-24-14-15-25-48(46)72-57)51-55(67)71-52(42-22-12-5-13-23-42)50(41-20-10-4-11-21-41)64(51)53(59)43-29-31-44(32-30-43)70-35-34-65/h3-5,8-16,18-25,28-33,36-37,49-53,65H,2,6-7,17,34-35H2,1H3,(H,60,69)(H,61,62,66)
InChIKeyMYMRVJOXRLQNTH-UHFFFAOYSA-N
XLogP10.29
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.15
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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 3693483) is 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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#CC4=CCCCC4)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'-[2-(cyclohexen-1-yl)ethynyl]-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 MYMRVJOXRLQNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51N5O7S/c1-37(40-18-8-3-9-19-40)60-58(69)63-47-33-28-39(27-26-38-16-6-2-7-17-38)36-45(47)59(56(63)68)49(54(66)62-57-61-46-24-14-15-25-48(46)72-57)51-55(67)71-52(42-22-12-5-13-23-42)50(41-20-10-4-11-21-41)64(51)53(59)43-29-31-44(32-30-43)70-35-34-65/h3-5,8-16,18-25,28-33,36-37,49-53,65H,2,6-7,17,34-35H2,1H3,(H,60,69)(H,61,62,66).
What are the key properties of 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-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 974.15 g/mol, XLogP of 10.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,3-benzothiazol-2-yl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 3693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).