2-(2-methoxyphenyl)-N-methyl-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]acetamide

C33H31F6N3O7S — CID 87285102

IUPAC2-(2-methoxyphenyl)-N-methyl-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]acetamide
SMILESCOc1ccccc1CC(=O)N(C)S(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C33H31F6N3O7S/c1-18-13-19(15-50(45,46)42(2)24(43)14-20-7-4-5-9-23(20)47-3)10-11-21(18)28-25-26(31(41-28)49-17-33(37,38)39)27-22(8-6-12-40-27)30(29(25)44)48-16-32(34,35)36/h4-13,28,30-31,41H,14-17H2,1-3H3
InChIKeyUOMBTIHRXBVIEM-UHFFFAOYSA-N
MW727.68 g/mol
LogP5.14
Rot. Bonds11

About 2-(2-methoxyphenyl)-N-methyl-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]acetamide

2-(2-methoxyphenyl)-N-methyl-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]acetamide (PubChem CID 87285102) has the molecular formula C33H31F6N3O7S and a molecular weight of 727.68 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-methyl-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]acetamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-N-methyl-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]acetamide
PubChem CID87285102
Molecular FormulaC33H31F6N3O7S
Molecular Weight727.68 g/mol
Exact Mass727.18
IUPAC Name2-(2-methoxyphenyl)-N-methyl-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]acetamide
SMILESCOc1ccccc1CC(=O)N(C)S(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1
InChIInChI=1S/C33H31F6N3O7S/c1-18-13-19(15-50(45,46)42(2)24(43)14-20-7-4-5-9-23(20)47-3)10-11-21(18)28-25-26(31(41-28)49-17-33(37,38)39)27-22(8-6-12-40-27)30(29(25)44)48-16-32(34,35)36/h4-13,28,30-31,41H,14-17H2,1-3H3
InChIKeyUOMBTIHRXBVIEM-UHFFFAOYSA-N
XLogP5.14
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-methyl-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]acetamide?
The IUPAC name of 2-(2-methoxyphenyl)-N-methyl-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]acetamide (CID 87285102) is 2-(2-methoxyphenyl)-N-methyl-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]acetamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-N-methyl-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]acetamide?
The canonical SMILES for 2-(2-methoxyphenyl)-N-methyl-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]acetamide is COc1ccccc1CC(=O)N(C)S(=O)(=O)Cc1ccc(C2NC(OCC(F)(F)F)C3=C2C(=O)C(OCC(F)(F)F)c2cccnc23)c(C)c1.
What is the InChIKey of 2-(2-methoxyphenyl)-N-methyl-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]acetamide?
The InChIKey is UOMBTIHRXBVIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6N3O7S/c1-18-13-19(15-50(45,46)42(2)24(43)14-20-7-4-5-9-23(20)47-3)10-11-21(18)28-25-26(31(41-28)49-17-33(37,38)39)27-22(8-6-12-40-27)30(29(25)44)48-16-32(34,35)36/h4-13,28,30-31,41H,14-17H2,1-3H3.
What are the key properties of 2-(2-methoxyphenyl)-N-methyl-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]acetamide?
2-(2-methoxyphenyl)-N-methyl-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]acetamide has a molecular weight of 727.68 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-N-methyl-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]acetamide is sourced from PubChem (CID 87285102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).