1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide

C35H33F6N3O8S — CID 87285123

IUPAC1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)CC1
InChIInChI=1S/C35H33F6N3O8S/c1-18-14-19(15-53(47,48)44-32(46)33(11-12-33)26-22(49-2)7-4-8-23(26)50-3)9-10-20(18)28-24-25(31(43-28)52-17-35(39,40)41)27-21(6-5-13-42-27)30(29(24)45)51-16-34(36,37)38/h4-10,13-14,28,30-31,43H,11-12,15-17H2,1-3H3,(H,44,46)
InChIKeyFMEGFXZBSUKACY-UHFFFAOYSA-N
MW769.72 g/mol
LogP5.29
Rot. Bonds12

About 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide

1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (PubChem CID 87285123) has the molecular formula C35H33F6N3O8S and a molecular weight of 769.72 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
PubChem CID87285123
Molecular FormulaC35H33F6N3O8S
Molecular Weight769.72 g/mol
Exact Mass769.19
IUPAC Name1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
SMILESCOc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)CC1
InChIInChI=1S/C35H33F6N3O8S/c1-18-14-19(15-53(47,48)44-32(46)33(11-12-33)26-22(49-2)7-4-8-23(26)50-3)9-10-20(18)28-24-25(31(43-28)52-17-35(39,40)41)27-21(6-5-13-42-27)30(29(24)45)51-16-34(36,37)38/h4-10,13-14,28,30-31,43H,11-12,15-17H2,1-3H3,(H,44,46)
InChIKeyFMEGFXZBSUKACY-UHFFFAOYSA-N
XLogP5.29
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.72
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (CID 87285123) is 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(C)c2)CC1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The InChIKey is FMEGFXZBSUKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N3O8S/c1-18-14-19(15-53(47,48)44-32(46)33(11-12-33)26-22(49-2)7-4-8-23(26)50-3)9-10-20(18)28-24-25(31(43-28)52-17-35(39,40)41)27-21(6-5-13-42-27)30(29(24)45)51-16-34(36,37)38/h4-10,13-14,28,30-31,43H,11-12,15-17H2,1-3H3,(H,44,46).
What are the key properties of 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide has a molecular weight of 769.72 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 87285123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).