1-(2,6-dimethylphenyl)-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

C35H33F6N3O6S — CID 87285084

IUPAC1-(2,6-dimethylphenyl)-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
SMILESCc1cc(CS(=O)(=O)NC(=O)C2(c3c(C)cccc3C)CC2)ccc1C1NC(OCC(F)(F)F)C2=C1C(=O)C(OCC(F)(F)F)c1cccnc12
InChIInChI=1S/C35H33F6N3O6S/c1-18-6-4-7-19(2)26(18)33(11-12-33)32(46)44-51(47,48)15-21-9-10-22(20(3)14-21)28-24-25(31(43-28)50-17-35(39,40)41)27-23(8-5-13-42-27)30(29(24)45)49-16-34(36,37)38/h4-10,13-14,28,30-31,43H,11-12,15-17H2,1-3H3,(H,44,46)
InChIKeyVYFWZLGGIQQZLG-UHFFFAOYSA-N
MW737.72 g/mol
LogP5.89
Rot. Bonds10

About 1-(2,6-dimethylphenyl)-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-dimethylphenyl)-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 87285084) has the molecular formula C35H33F6N3O6S and a molecular weight of 737.72 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-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-dimethylphenyl)-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 CID87285084
Molecular FormulaC35H33F6N3O6S
Molecular Weight737.72 g/mol
Exact Mass737.20
IUPAC Name1-(2,6-dimethylphenyl)-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
SMILESCc1cc(CS(=O)(=O)NC(=O)C2(c3c(C)cccc3C)CC2)ccc1C1NC(OCC(F)(F)F)C2=C1C(=O)C(OCC(F)(F)F)c1cccnc12
InChIInChI=1S/C35H33F6N3O6S/c1-18-6-4-7-19(2)26(18)33(11-12-33)32(46)44-51(47,48)15-21-9-10-22(20(3)14-21)28-24-25(31(43-28)50-17-35(39,40)41)27-23(8-5-13-42-27)30(29(24)45)49-16-34(36,37)38/h4-10,13-14,28,30-31,43H,11-12,15-17H2,1-3H3,(H,44,46)
InChIKeyVYFWZLGGIQQZLG-UHFFFAOYSA-N
XLogP5.89
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-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 87285084) is 1-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-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 Cc1cc(CS(=O)(=O)NC(=O)C2(c3c(C)cccc3C)CC2)ccc1C1NC(OCC(F)(F)F)C2=C1C(=O)C(OCC(F)(F)F)c1cccnc12.
What is the InChIKey of 1-(2,6-dimethylphenyl)-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 VYFWZLGGIQQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N3O6S/c1-18-6-4-7-19(2)26(18)33(11-12-33)32(46)44-51(47,48)15-21-9-10-22(20(3)14-21)28-24-25(31(43-28)50-17-35(39,40)41)27-23(8-5-13-42-27)30(29(24)45)49-16-34(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-dimethylphenyl)-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-dimethylphenyl)-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 737.72 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-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 87285084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).