8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C58H53N7O6 — CID 3319961

IUPAC8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H53N7O6/c1-38(40-20-8-5-9-21-40)59-57(70)64-47-33-28-39(19-18-36-63-48-27-15-14-26-46(48)60-61-63)37-45(47)58(56(64)69)49(54(67)62-34-16-3-2-4-17-35-62)51-55(68)71-52(42-24-12-7-13-25-42)50(41-22-10-6-11-23-41)65(51)53(58)43-29-31-44(66)32-30-43/h5-15,20-33,37-38,49-53,66H,2-4,16-17,34-36H2,1H3,(H,59,70)
InChIKeyWPTGFUBLIWKOJI-UHFFFAOYSA-N
MW944.10 g/mol
LogP9.12
Rot. Bonds7

About 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 3319961) has the molecular formula C58H53N7O6 and a molecular weight of 944.10 g/mol. Its IUPAC name is 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

Compound Name8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
PubChem CID3319961
Molecular FormulaC58H53N7O6
Molecular Weight944.10 g/mol
Exact Mass943.41
IUPAC Name8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C58H53N7O6/c1-38(40-20-8-5-9-21-40)59-57(70)64-47-33-28-39(19-18-36-63-48-27-15-14-26-46(48)60-61-63)37-45(47)58(56(64)69)49(54(67)62-34-16-3-2-4-17-35-62)51-55(68)71-52(42-24-12-7-13-25-42)50(41-22-10-6-11-23-41)65(51)53(58)43-29-31-44(66)32-30-43/h5-15,20-33,37-38,49-53,66H,2-4,16-17,34-36H2,1H3,(H,59,70)
InChIKeyWPTGFUBLIWKOJI-UHFFFAOYSA-N
XLogP9.12
TPSA150.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.10
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The IUPAC name of 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 3319961) is 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.
What is the SMILES notation for 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The canonical SMILES for 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
The InChIKey is WPTGFUBLIWKOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53N7O6/c1-38(40-20-8-5-9-21-40)59-57(70)64-47-33-28-39(19-18-36-63-48-27-15-14-26-46(48)60-61-63)37-45(47)58(56(64)69)49(54(67)62-34-16-3-2-4-17-35-62)51-55(68)71-52(42-24-12-7-13-25-42)50(41-22-10-6-11-23-41)65(51)53(58)43-29-31-44(66)32-30-43/h5-15,20-33,37-38,49-53,66H,2-4,16-17,34-36H2,1H3,(H,59,70).
What are the key properties of 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?
8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 944.10 g/mol, XLogP of 9.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 3319961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).