1-(2,6-diethylphenyl)-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

C37H37F6N3O6S — CID 87285074

IUPAC1-(2,6-diethylphenyl)-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
SMILESCCc1cccc(CC)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/C37H37F6N3O6S/c1-4-22-8-6-9-23(5-2)28(22)35(13-14-35)34(48)46-53(49,50)17-21-11-12-24(20(3)16-21)30-26-27(33(45-30)52-19-37(41,42)43)29-25(10-7-15-44-29)32(31(26)47)51-18-36(38,39)40/h6-12,15-16,30,32-33,45H,4-5,13-14,17-19H2,1-3H3,(H,46,48)
InChIKeyHWLAMWTVQYWSLS-UHFFFAOYSA-N
MW765.77 g/mol
LogP6.40
Rot. Bonds12

About 1-(2,6-diethylphenyl)-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-diethylphenyl)-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 87285074) has the molecular formula C37H37F6N3O6S and a molecular weight of 765.77 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-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-diethylphenyl)-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 CID87285074
Molecular FormulaC37H37F6N3O6S
Molecular Weight765.77 g/mol
Exact Mass765.23
IUPAC Name1-(2,6-diethylphenyl)-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
SMILESCCc1cccc(CC)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/C37H37F6N3O6S/c1-4-22-8-6-9-23(5-2)28(22)35(13-14-35)34(48)46-53(49,50)17-21-11-12-24(20(3)16-21)30-26-27(33(45-30)52-19-37(41,42)43)29-25(10-7-15-44-29)32(31(26)47)51-18-36(38,39)40/h6-12,15-16,30,32-33,45H,4-5,13-14,17-19H2,1-3H3,(H,46,48)
InChIKeyHWLAMWTVQYWSLS-UHFFFAOYSA-N
XLogP6.40
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.77
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-diethylphenyl)-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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Related Compounds

CID 67140812
CID 67140812
CID 67141228
CID 67141228
CID 67141275
CID 67141275
CID 67141291
CID 67141291
CID 67142269
CID 67142269
CID 67142339
CID 67142339
CID 87284983
CID 87284983
CID 87284986
CID 87284986
CID 87285075
CID 87285075
CID 87285083
CID 87285083
CID 87285084
CID 87285084
CID 87285085
CID 87285085

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-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-diethylphenyl)-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 87285074) is 1-(2,6-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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 CCc1cccc(CC)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-(2,6-diethylphenyl)-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 HWLAMWTVQYWSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6N3O6S/c1-4-22-8-6-9-23(5-2)28(22)35(13-14-35)34(48)46-53(49,50)17-21-11-12-24(20(3)16-21)30-26-27(33(45-30)52-19-37(41,42)43)29-25(10-7-15-44-29)32(31(26)47)51-18-36(38,39)40/h6-12,15-16,30,32-33,45H,4-5,13-14,17-19H2,1-3H3,(H,46,48).
What are the key properties of 1-(2,6-diethylphenyl)-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-diethylphenyl)-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 765.77 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-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 87285074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).