5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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

C55H52N4O7 — CID 3911800

IUPAC5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C55H52N4O7/c1-3-32-56-51(61)46-48-52(62)66-49(41-22-14-7-15-23-41)47(40-20-12-6-13-21-40)59(48)50(42-27-29-43(30-28-42)65-34-33-60)55(46)44-35-38(25-24-37-16-8-4-9-17-37)26-31-45(44)58(53(55)63)54(64)57-36(2)39-18-10-5-11-19-39/h3,5-7,10-16,18-23,26-31,35-36,46-50,60H,1,4,8-9,17,32-34H2,2H3,(H,56,61)(H,57,64)
InChIKeyZHKFMSIPHDWNNN-UHFFFAOYSA-N
MW881.04 g/mol
LogP8.35
Rot. Bonds11

About 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3911800) has the molecular formula C55H52N4O7 and a molecular weight of 881.04 g/mol. Its IUPAC name is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 CID3911800
Molecular FormulaC55H52N4O7
Molecular Weight881.04 g/mol
Exact Mass880.38
IUPAC Name5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C55H52N4O7/c1-3-32-56-51(61)46-48-52(62)66-49(41-22-14-7-15-23-41)47(40-20-12-6-13-21-40)59(48)50(42-27-29-43(30-28-42)65-34-33-60)55(46)44-35-38(25-24-37-16-8-4-9-17-37)26-31-45(44)58(53(55)63)54(64)57-36(2)39-18-10-5-11-19-39/h3,5-7,10-16,18-23,26-31,35-36,46-50,60H,1,4,8-9,17,32-34H2,2H3,(H,56,61)(H,57,64)
InChIKeyZHKFMSIPHDWNNN-UHFFFAOYSA-N
XLogP8.35
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.04
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3911800) is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CC3=CCCCC3)cc12.
What is the InChIKey of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 ZHKFMSIPHDWNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N4O7/c1-3-32-56-51(61)46-48-52(62)66-49(41-22-14-7-15-23-41)47(40-20-12-6-13-21-40)59(48)50(42-27-29-43(30-28-42)65-34-33-60)55(46)44-35-38(25-24-37-16-8-4-9-17-37)26-31-45(44)58(53(55)63)54(64)57-36(2)39-18-10-5-11-19-39/h3,5-7,10-16,18-23,26-31,35-36,46-50,60H,1,4,8-9,17,32-34H2,2H3,(H,56,61)(H,57,64).
What are the key properties of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 881.04 g/mol, XLogP of 8.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3911800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).