1-(2-methoxyphenyl)-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

C34H31F6N3O7S — CID 87285128

IUPAC1-(2-methoxyphenyl)-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
SMILESCOc1ccccc1C1(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/C34H31F6N3O7S/c1-18-14-19(15-51(46,47)43-31(45)32(11-12-32)22-7-3-4-8-23(22)48-2)9-10-20(18)27-24-25(30(42-27)50-17-34(38,39)40)26-21(6-5-13-41-26)29(28(24)44)49-16-33(35,36)37/h3-10,13-14,27,29-30,42H,11-12,15-17H2,1-2H3,(H,43,45)
InChIKeyNKIMPUICUMPUGY-UHFFFAOYSA-N
MW739.69 g/mol
LogP5.28
Rot. Bonds11

About 1-(2-methoxyphenyl)-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-methoxyphenyl)-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 87285128) has the molecular formula C34H31F6N3O7S and a molecular weight of 739.69 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-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-methoxyphenyl)-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 CID87285128
Molecular FormulaC34H31F6N3O7S
Molecular Weight739.69 g/mol
Exact Mass739.18
IUPAC Name1-(2-methoxyphenyl)-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
SMILESCOc1ccccc1C1(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/C34H31F6N3O7S/c1-18-14-19(15-51(46,47)43-31(45)32(11-12-32)22-7-3-4-8-23(22)48-2)9-10-20(18)27-24-25(30(42-27)50-17-34(38,39)40)26-21(6-5-13-41-26)29(28(24)44)49-16-33(35,36)37/h3-10,13-14,27,29-30,42H,11-12,15-17H2,1-2H3,(H,43,45)
InChIKeyNKIMPUICUMPUGY-UHFFFAOYSA-N
XLogP5.28
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 87285128) is 1-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccccc1C1(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-methoxyphenyl)-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 NKIMPUICUMPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N3O7S/c1-18-14-19(15-51(46,47)43-31(45)32(11-12-32)22-7-3-4-8-23(22)48-2)9-10-20(18)27-24-25(30(42-27)50-17-34(38,39)40)26-21(6-5-13-41-26)29(28(24)44)49-16-33(35,36)37/h3-10,13-14,27,29-30,42H,11-12,15-17H2,1-2H3,(H,43,45).
What are the key properties of 1-(2-methoxyphenyl)-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-methoxyphenyl)-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 739.69 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-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 87285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).