8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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

C65H65N5O10 — CID 3591915

IUPAC8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C65H65N5O10/c1-43(46-15-7-4-8-16-46)66-63(75)69-52-27-21-44(29-32-64(76)30-13-2-3-14-31-64)39-51(52)65(62(69)74)55(60(72)68-35-33-67(34-36-68)41-45-22-28-53-54(40-45)79-42-78-53)57-61(73)80-58(48-19-11-6-12-20-48)56(47-17-9-5-10-18-47)70(57)59(65)49-23-25-50(26-24-49)77-38-37-71/h4-12,15-28,39-40,43,55-59,71,76H,2-3,13-14,30-31,33-38,41-42H2,1H3,(H,66,75)
InChIKeyPVLXSKUXLPEPDQ-UHFFFAOYSA-N
MW1076.26 g/mol
LogP8.70
Rot. Bonds11

About 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3591915) has the molecular formula C65H65N5O10 and a molecular weight of 1076.26 g/mol. Its IUPAC name is 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 CID3591915
Molecular FormulaC65H65N5O10
Molecular Weight1076.26 g/mol
Exact Mass1075.47
IUPAC Name8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C65H65N5O10/c1-43(46-15-7-4-8-16-46)66-63(75)69-52-27-21-44(29-32-64(76)30-13-2-3-14-31-64)39-51(52)65(62(69)74)55(60(72)68-35-33-67(34-36-68)41-45-22-28-53-54(40-45)79-42-78-53)57-61(73)80-58(48-19-11-6-12-20-48)56(47-17-9-5-10-18-47)70(57)59(65)49-23-25-50(26-24-49)77-38-37-71/h4-12,15-28,39-40,43,55-59,71,76H,2-3,13-14,30-31,33-38,41-42H2,1H3,(H,66,75)
InChIKeyPVLXSKUXLPEPDQ-UHFFFAOYSA-N
XLogP8.70
TPSA170.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.26
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3591915) is 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)c1ccccc1.
What is the InChIKey of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 PVLXSKUXLPEPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65N5O10/c1-43(46-15-7-4-8-16-46)66-63(75)69-52-27-21-44(29-32-64(76)30-13-2-3-14-31-64)39-51(52)65(62(69)74)55(60(72)68-35-33-67(34-36-68)41-45-22-28-53-54(40-45)79-42-78-53)57-61(73)80-58(48-19-11-6-12-20-48)56(47-17-9-5-10-18-47)70(57)59(65)49-23-25-50(26-24-49)77-38-37-71/h4-12,15-28,39-40,43,55-59,71,76H,2-3,13-14,30-31,33-38,41-42H2,1H3,(H,66,75).
What are the key properties of 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 1076.26 g/mol, XLogP of 8.70, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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 3591915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).