2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione

C62H60N8O12S — CID 177158963

IUPAC2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione
SMILESCOc1ccc(CCn2c(CCNS3(=O)=NC(=O)c4ccccc43)nc3cc(-c4ccc5nc(CCN6C(=O)c7ccc(OCCN8CC9CC8CO9)cc7C6=O)n(CCc6ccc(OC)c(OC)c6)c(=O)c5c4)ccc3c2=O)cc1OC
InChIInChI=1S/C62H60N8O12S/c1-77-51-17-9-37(29-53(51)79-3)20-24-68-56(19-23-63-83(76)55-8-6-5-7-46(55)58(71)66-83)65-50-32-40(11-14-45(50)60(68)73)39-12-16-49-48(31-39)62(75)69(25-21-38-10-18-52(78-2)54(30-38)80-4)57(64-49)22-26-70-59(72)44-15-13-42(34-47(44)61(70)74)81-28-27-67-35-43-33-41(67)36-82-43/h5-18,29-32,34,41,43H,19-28,33,35-36H2,1-4H3,(H,63,66,71,76)
InChIKeyWLWRRMJUJKEOHK-UHFFFAOYSA-N
MW1141.27 g/mol
LogP6.71
Rot. Bonds22

About 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione

2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione (PubChem CID 177158963) has the molecular formula C62H60N8O12S and a molecular weight of 1141.27 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione
PubChem CID177158963
Molecular FormulaC62H60N8O12S
Molecular Weight1141.27 g/mol
Exact Mass1140.41
IUPAC Name2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione
SMILESCOc1ccc(CCn2c(CCNS3(=O)=NC(=O)c4ccccc43)nc3cc(-c4ccc5nc(CCN6C(=O)c7ccc(OCCN8CC9CC8CO9)cc7C6=O)n(CCc6ccc(OC)c(OC)c6)c(=O)c5c4)ccc3c2=O)cc1OC
InChIInChI=1S/C62H60N8O12S/c1-77-51-17-9-37(29-53(51)79-3)20-24-68-56(19-23-63-83(76)55-8-6-5-7-46(55)58(71)66-83)65-50-32-40(11-14-45(50)60(68)73)39-12-16-49-48(31-39)62(75)69(25-21-38-10-18-52(78-2)54(30-38)80-4)57(64-49)22-26-70-59(72)44-15-13-42(34-47(44)61(70)74)81-28-27-67-35-43-33-41(67)36-82-43/h5-18,29-32,34,41,43H,19-28,33,35-36H2,1-4H3,(H,63,66,71,76)
InChIKeyWLWRRMJUJKEOHK-UHFFFAOYSA-N
XLogP6.71
TPSA224.31 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.27
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione (CID 177158963) is 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione is COc1ccc(CCn2c(CCNS3(=O)=NC(=O)c4ccccc43)nc3cc(-c4ccc5nc(CCN6C(=O)c7ccc(OCCN8CC9CC8CO9)cc7C6=O)n(CCc6ccc(OC)c(OC)c6)c(=O)c5c4)ccc3c2=O)cc1OC.
What is the InChIKey of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione?
The InChIKey is WLWRRMJUJKEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60N8O12S/c1-77-51-17-9-37(29-53(51)79-3)20-24-68-56(19-23-63-83(76)55-8-6-5-7-46(55)58(71)66-83)65-50-32-40(11-14-45(50)60(68)73)39-12-16-49-48(31-39)62(75)69(25-21-38-10-18-52(78-2)54(30-38)80-4)57(64-49)22-26-70-59(72)44-15-13-42(34-47(44)61(70)74)81-28-27-67-35-43-33-41(67)36-82-43/h5-18,29-32,34,41,43H,19-28,33,35-36H2,1-4H3,(H,63,66,71,76).
What are the key properties of 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione?
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione has a molecular weight of 1141.27 g/mol, XLogP of 6.71, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(1,3-dioxo-1,2-benzothiazol-1-yl)amino]ethyl]-4-oxoquinazolin-7-yl]-4-oxoquinazolin-2-yl]ethyl]-5-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 177158963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).