1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide

C34H29F6N3O7S — CID 15947639

About 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide

1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (PubChem CID 15947639) has the molecular formula C34H29F6N3O7S and a molecular weight of 737.67 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 15947639
• Molecular Formula: C34H29F6N3O7S
• Molecular Weight: 737.67 g/mol
• Exact Mass: 737.16
• IUPAC Name: 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
• SMILES: COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
• InChI: InChI=1S/C34H29F6N3O7S/c1-19-14-20(16-51(46,47)42-31(45)32(11-12-32)23-7-3-4-8-25(23)48-2)9-10-24(19)43-15-22-26(30(43)44)28(49-17-33(35,36)37)21-6-5-13-41-27(21)29(22)50-18-34(38,39)40/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,42,45)
• InChIKey: PPHCNMJYLXSGTH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-8H-pyrrolo[3,4-g]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)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (CID 15947639) is 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]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)-8H-pyrrolo[3,4-g]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)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)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)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?

The InChIKey is PPHCNMJYLXSGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6N3O7S/c1-19-14-20(16-51(46,47)42-31(45)32(11-12-32)23-7-3-4-8-25(23)48-2)9-10-24(19)43-15-22-26(30(43)44)28(49-17-33(35,36)37)21-6-5-13-41-27(21)29(22)50-18-34(38,39)40/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,42,45).

What are the key properties of 1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?

1-(2-methoxyphenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide has a molecular weight of 737.67 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15947639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).