5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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

C61H53N7O8 — CID 3281024

IUPAC5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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#CCn4nnc5ccccc54)ccc31)C(C(=O)NCC(O)c1ccccc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C61H53N7O8/c1-39(41-18-6-2-7-19-41)63-60(74)67-49-33-28-40(17-16-34-66-50-27-15-14-26-48(50)64-65-66)37-47(49)61(59(67)73)52(57(71)62-38-51(70)42-20-8-3-9-21-42)54-58(72)76-55(44-24-12-5-13-25-44)53(43-22-10-4-11-23-43)68(54)56(61)45-29-31-46(32-30-45)75-36-35-69/h2-15,18-33,37,39,51-56,69-70H,34-36,38H2,1H3,(H,62,71)(H,63,74)
InChIKeyFLMBTOGBJUUCMU-UHFFFAOYSA-N
MW1012.14 g/mol
LogP7.84
Rot. Bonds13

About 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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

5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 3281024) has the molecular formula C61H53N7O8 and a molecular weight of 1012.14 g/mol. Its IUPAC name is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 Name5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 CID3281024
Molecular FormulaC61H53N7O8
Molecular Weight1012.14 g/mol
Exact Mass1011.40
IUPAC Name5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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#CCn4nnc5ccccc54)ccc31)C(C(=O)NCC(O)c1ccccc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C61H53N7O8/c1-39(41-18-6-2-7-19-41)63-60(74)67-49-33-28-40(17-16-34-66-50-27-15-14-26-48(50)64-65-66)37-47(49)61(59(67)73)52(57(71)62-38-51(70)42-20-8-3-9-21-42)54-58(72)76-55(44-24-12-5-13-25-44)53(43-22-10-4-11-23-43)68(54)56(61)45-29-31-46(32-30-45)75-36-35-69/h2-15,18-33,37,39,51-56,69-70H,34-36,38H2,1H3,(H,62,71)(H,63,74)
InChIKeyFLMBTOGBJUUCMU-UHFFFAOYSA-N
XLogP7.84
TPSA188.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.14
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 3281024) is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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#CCn4nnc5ccccc54)ccc31)C(C(=O)NCC(O)c1ccccc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1.
What is the InChIKey of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 FLMBTOGBJUUCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N7O8/c1-39(41-18-6-2-7-19-41)63-60(74)67-49-33-28-40(17-16-34-66-50-27-15-14-26-48(50)64-65-66)37-47(49)61(59(67)73)52(57(71)62-38-51(70)42-20-8-3-9-21-42)54-58(72)76-55(44-24-12-5-13-25-44)53(43-22-10-4-11-23-43)68(54)56(61)45-29-31-46(32-30-45)75-36-35-69/h2-15,18-33,37,39,51-56,69-70H,34-36,38H2,1H3,(H,62,71)(H,63,74).
What are the key properties of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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?
5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 1012.14 g/mol, XLogP of 7.84, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-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 3281024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).