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

C34H30ClF6N3O8S — CID 87285129

IUPACN-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)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(Cl)c2)CC1
InChIInChI=1S/C34H30ClF6N3O8S/c1-49-21-6-3-7-22(50-2)25(21)32(10-11-32)31(46)44-53(47,48)14-17-8-9-18(20(35)13-17)27-23-24(30(43-27)52-16-34(39,40)41)26-19(5-4-12-42-26)29(28(23)45)51-15-33(36,37)38/h3-9,12-13,27,29-30,43H,10-11,14-16H2,1-2H3,(H,44,46)
InChIKeyCZLCXKNQTWOKJS-UHFFFAOYSA-N
MW790.13 g/mol
LogP5.64
Rot. Bonds12

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

N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 87285129) has the molecular formula C34H30ClF6N3O8S and a molecular weight of 790.13 g/mol. Its IUPAC name is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
PubChem CID87285129
Molecular FormulaC34H30ClF6N3O8S
Molecular Weight790.13 g/mol
Exact Mass789.13
IUPAC NameN-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)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(Cl)c2)CC1
InChIInChI=1S/C34H30ClF6N3O8S/c1-49-21-6-3-7-22(50-2)25(21)32(10-11-32)31(46)44-53(47,48)14-17-8-9-18(20(35)13-17)27-23-24(30(43-27)52-16-34(39,40)41)26-19(5-4-12-42-26)29(28(23)45)51-15-33(36,37)38/h3-9,12-13,27,29-30,43H,10-11,14-16H2,1-2H3,(H,44,46)
InChIKeyCZLCXKNQTWOKJS-UHFFFAOYSA-N
XLogP5.64
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.13
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (CID 87285129) is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)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(Cl)c2)CC1.
What is the InChIKey of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is CZLCXKNQTWOKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF6N3O8S/c1-49-21-6-3-7-22(50-2)25(21)32(10-11-32)31(46)44-53(47,48)14-17-8-9-18(20(35)13-17)27-23-24(30(43-27)52-16-34(39,40)41)26-19(5-4-12-42-26)29(28(23)45)51-15-33(36,37)38/h3-9,12-13,27,29-30,43H,10-11,14-16H2,1-2H3,(H,44,46).
What are the key properties of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 790.13 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).