N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide

C37H35F6N3O6S — CID 87775037

IUPACN-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide
SMILESCCc1cccc(CC)c1N(C(=O)C1CC1)S(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1
InChIInChI=1S/C37H35F6N3O6S/c1-4-23-8-6-9-24(5-2)31(23)46(34(47)25-12-13-25)53(49,50)18-22-11-14-28(21(3)16-22)45-17-27-29(35(45)48)32(51-19-36(38,39)40)26-10-7-15-44-30(26)33(27)52-20-37(41,42)43/h6-11,14-16,25H,4-5,12-13,17-20H2,1-3H3
InChIKeyCMLHIWXRNMVLRL-UHFFFAOYSA-N
MW763.76 g/mol
LogP7.98
Rot. Bonds12

About N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide

N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide (PubChem CID 87775037) has the molecular formula C37H35F6N3O6S and a molecular weight of 763.76 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide
PubChem CID87775037
Molecular FormulaC37H35F6N3O6S
Molecular Weight763.76 g/mol
Exact Mass763.22
IUPAC NameN-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide
SMILESCCc1cccc(CC)c1N(C(=O)C1CC1)S(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1
InChIInChI=1S/C37H35F6N3O6S/c1-4-23-8-6-9-24(5-2)31(23)46(34(47)25-12-13-25)53(49,50)18-22-11-14-28(21(3)16-22)45-17-27-29(35(45)48)32(51-19-36(38,39)40)26-10-7-15-44-30(26)33(27)52-20-37(41,42)43/h6-11,14-16,25H,4-5,12-13,17-20H2,1-3H3
InChIKeyCMLHIWXRNMVLRL-UHFFFAOYSA-N
XLogP7.98
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.76
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide (CID 87775037) is N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide is CCc1cccc(CC)c1N(C(=O)C1CC1)S(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide?
The InChIKey is CMLHIWXRNMVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F6N3O6S/c1-4-23-8-6-9-24(5-2)31(23)46(34(47)25-12-13-25)53(49,50)18-22-11-14-28(21(3)16-22)45-17-27-29(35(45)48)32(51-19-36(38,39)40)26-10-7-15-44-30(26)33(27)52-20-37(41,42)43/h6-11,14-16,25H,4-5,12-13,17-20H2,1-3H3.
What are the key properties of N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide?
N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide has a molecular weight of 763.76 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropanecarboxamide is sourced from PubChem (CID 87775037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).