1-(3-bromo-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

C35H32BrF6N3O8S — CID 87285115

IUPAC1-(3-bromo-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
SMILESCOc1ccc(Br)c(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/C35H32BrF6N3O8S/c1-17-13-18(14-54(48,49)45-32(47)33(10-11-33)25-22(50-2)9-8-21(36)30(25)51-3)6-7-19(17)27-23-24(31(44-27)53-16-35(40,41)42)26-20(5-4-12-43-26)29(28(23)46)52-15-34(37,38)39/h4-9,12-13,27,29,31,44H,10-11,14-16H2,1-3H3,(H,45,47)
InChIKeyHAGWLPLCWLJPNW-UHFFFAOYSA-N
MW848.61 g/mol
LogP6.05
Rot. Bonds12

About 1-(3-bromo-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-(3-bromo-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 87285115) has the molecular formula C35H32BrF6N3O8S and a molecular weight of 848.61 g/mol. Its IUPAC name is 1-(3-bromo-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-(3-bromo-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 CID87285115
Molecular FormulaC35H32BrF6N3O8S
Molecular Weight848.61 g/mol
Exact Mass847.10
IUPAC Name1-(3-bromo-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
SMILESCOc1ccc(Br)c(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/C35H32BrF6N3O8S/c1-17-13-18(14-54(48,49)45-32(47)33(10-11-33)25-22(50-2)9-8-21(36)30(25)51-3)6-7-19(17)27-23-24(31(44-27)53-16-35(40,41)42)26-20(5-4-12-43-26)29(28(23)46)52-15-34(37,38)39/h4-9,12-13,27,29,31,44H,10-11,14-16H2,1-3H3,(H,45,47)
InChIKeyHAGWLPLCWLJPNW-UHFFFAOYSA-N
XLogP6.05
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.61
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(3-bromo-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-(3-bromo-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-(3-bromo-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 87285115) is 1-(3-bromo-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-(3-bromo-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-(3-bromo-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 COc1ccc(Br)c(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-(3-bromo-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 HAGWLPLCWLJPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrF6N3O8S/c1-17-13-18(14-54(48,49)45-32(47)33(10-11-33)25-22(50-2)9-8-21(36)30(25)51-3)6-7-19(17)27-23-24(31(44-27)53-16-35(40,41)42)26-20(5-4-12-43-26)29(28(23)46)52-15-34(37,38)39/h4-9,12-13,27,29,31,44H,10-11,14-16H2,1-3H3,(H,45,47).
What are the key properties of 1-(3-bromo-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-(3-bromo-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 848.61 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-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 87285115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).