7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione

C51H60N2O8 — CID 123663125

IUPAC7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione
SMILESCOc1cc2c(cc1OC)C1(CC2(C)C)CC(C)(C)C2CC3OC4CC5C(=O)N(c6c(C)c(C)c(N7C(=O)c8cc(C)c(C)cc8C7=O)c(C)c6C)C(=O)C5CC4OC3CC21
InChIInChI=1S/C51H60N2O8/c1-23-13-29-30(14-24(23)2)46(55)52(45(29)54)43-25(3)27(5)44(28(6)26(43)4)53-47(56)31-15-39-40(16-32(31)48(53)57)61-42-20-36-34(18-41(42)60-39)50(9,10)22-51(36)21-49(7,8)33-17-37(58-11)38(59-12)19-35(33)51/h13-14,17,19,31-32,34,36,39-42H,15-16,18,20-22H2,1-12H3
InChIKeyCMANWUIWCZNLCF-UHFFFAOYSA-N
MW829.05 g/mol
LogP8.85
Rot. Bonds4

About 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione

7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione (PubChem CID 123663125) has the molecular formula C51H60N2O8 and a molecular weight of 829.05 g/mol. Its IUPAC name is 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione.

Molecular Properties

Compound Name7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione
PubChem CID123663125
Molecular FormulaC51H60N2O8
Molecular Weight829.05 g/mol
Exact Mass828.43
IUPAC Name7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione
SMILESCOc1cc2c(cc1OC)C1(CC2(C)C)CC(C)(C)C2CC3OC4CC5C(=O)N(c6c(C)c(C)c(N7C(=O)c8cc(C)c(C)cc8C7=O)c(C)c6C)C(=O)C5CC4OC3CC21
InChIInChI=1S/C51H60N2O8/c1-23-13-29-30(14-24(23)2)46(55)52(45(29)54)43-25(3)27(5)44(28(6)26(43)4)53-47(56)31-15-39-40(16-32(31)48(53)57)61-42-20-36-34(18-41(42)60-39)50(9,10)22-51(36)21-49(7,8)33-17-37(58-11)38(59-12)19-35(33)51/h13-14,17,19,31-32,34,36,39-42H,15-16,18,20-22H2,1-12H3
InChIKeyCMANWUIWCZNLCF-UHFFFAOYSA-N
XLogP8.85
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione?
The IUPAC name of 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione (CID 123663125) is 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione.
What is the SMILES notation for 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione?
The canonical SMILES for 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione is COc1cc2c(cc1OC)C1(CC2(C)C)CC(C)(C)C2CC3OC4CC5C(=O)N(c6c(C)c(C)c(N7C(=O)c8cc(C)c(C)cc8C7=O)c(C)c6C)C(=O)C5CC4OC3CC21.
What is the InChIKey of 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione?
The InChIKey is CMANWUIWCZNLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N2O8/c1-23-13-29-30(14-24(23)2)46(55)52(45(29)54)43-25(3)27(5)44(28(6)26(43)4)53-47(56)31-15-39-40(16-32(31)48(53)57)61-42-20-36-34(18-41(42)60-39)50(9,10)22-51(36)21-49(7,8)33-17-37(58-11)38(59-12)19-35(33)51/h13-14,17,19,31-32,34,36,39-42H,15-16,18,20-22H2,1-12H3.
What are the key properties of 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione?
7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione has a molecular weight of 829.05 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5,6-dimethyl-1,3-dioxoisoindol-2-yl)-2,3,5,6-tetramethylphenyl]-5',6'-dimethoxy-1',1',18,18-tetramethylspiro[2,12-dioxa-7-azapentacyclo[11.7.0.03,11.05,9.015,19]icosane-16,3'-2H-indene]-6,8-dione is sourced from PubChem (CID 123663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).