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

C54H45N7O6 — CID 3895298

IUPAC5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C54H45N7O6/c1-3-31-55-50(63)45-47-51(64)67-48(38-21-11-6-12-22-38)46(37-19-9-5-10-20-37)61(47)49(39-26-28-40(62)29-27-39)54(45)41-33-35(16-15-32-59-44-24-14-13-23-42(44)57-58-59)25-30-43(41)60(52(54)65)53(66)56-34(2)36-17-7-4-8-18-36/h3-14,17-30,33-34,45-49,62H,1,31-32H2,2H3,(H,55,63)(H,56,66)
InChIKeyLMGWKHPKHKNVOE-UHFFFAOYSA-N
MW888.00 g/mol
LogP7.63
Rot. Bonds9

About 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3895298) has the molecular formula C54H45N7O6 and a molecular weight of 888.00 g/mol. Its IUPAC name is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID3895298
Molecular FormulaC54H45N7O6
Molecular Weight888.00 g/mol
Exact Mass887.34
IUPAC Name5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CCn3nnc4ccccc43)cc12
InChIInChI=1S/C54H45N7O6/c1-3-31-55-50(63)45-47-51(64)67-48(38-21-11-6-12-22-38)46(37-19-9-5-10-20-37)61(47)49(39-26-28-40(62)29-27-39)54(45)41-33-35(16-15-32-59-44-24-14-13-23-42(44)57-58-59)25-30-43(41)60(52(54)65)53(66)56-34(2)36-17-7-4-8-18-36/h3-14,17-30,33-34,45-49,62H,1,31-32H2,2H3,(H,55,63)(H,56,66)
InChIKeyLMGWKHPKHKNVOE-UHFFFAOYSA-N
XLogP7.63
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3895298) is 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CCn3nnc4ccccc43)cc12.
What is the InChIKey of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is LMGWKHPKHKNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N7O6/c1-3-31-55-50(63)45-47-51(64)67-48(38-21-11-6-12-22-38)46(37-19-9-5-10-20-37)61(47)49(39-26-28-40(62)29-27-39)54(45)41-33-35(16-15-32-59-44-24-14-13-23-42(44)57-58-59)25-30-43(41)60(52(54)65)53(66)56-34(2)36-17-7-4-8-18-36/h3-14,17-30,33-34,45-49,62H,1,31-32H2,2H3,(H,55,63)(H,56,66).
What are the key properties of 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 888.00 g/mol, XLogP of 7.63, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3895298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).