(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C35H42F3N7O7S — CID 68959709

IUPAC(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1C
InChIInChI=1S/C35H42F3N7O7S/c1-21-25(51-4)11-10-23-26(19-28(40-29(21)23)45-17-12-27(42-45)35(36,37)38)52-18-13-24-30(46)41-34(31(47)43-53(49,50)33(2)14-15-33)20-22(34)9-7-5-6-8-16-44(3)32(48)39-24/h7,9-12,17,19,22,24H,5-6,8,13-16,18,20H2,1-4H3,(H,39,48)(H,41,46)(H,43,47)/b9-7-/t22-,24+,34-/m1/s1
InChIKeyLUSPBUPEIWBJEZ-QZKKEKJQSA-N
MW761.82 g/mol
LogP4.15
Rot. Bonds9

About (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 68959709) has the molecular formula C35H42F3N7O7S and a molecular weight of 761.82 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
PubChem CID68959709
Molecular FormulaC35H42F3N7O7S
Molecular Weight761.82 g/mol
Exact Mass761.28
IUPAC Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1C
InChIInChI=1S/C35H42F3N7O7S/c1-21-25(51-4)11-10-23-26(19-28(40-29(21)23)45-17-12-27(42-45)35(36,37)38)52-18-13-24-30(46)41-34(31(47)43-53(49,50)33(2)14-15-33)20-22(34)9-7-5-6-8-16-44(3)32(48)39-24/h7,9-12,17,19,22,24H,5-6,8,13-16,18,20H2,1-4H3,(H,39,48)(H,41,46)(H,43,47)/b9-7-/t22-,24+,34-/m1/s1
InChIKeyLUSPBUPEIWBJEZ-QZKKEKJQSA-N
XLogP4.15
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.82
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 68959709) is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.
What is the SMILES notation for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The canonical SMILES for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1C.
What is the InChIKey of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The InChIKey is LUSPBUPEIWBJEZ-QZKKEKJQSA-N. The full InChI is InChI=1S/C35H42F3N7O7S/c1-21-25(51-4)11-10-23-26(19-28(40-29(21)23)45-17-12-27(42-45)35(36,37)38)52-18-13-24-30(46)41-34(31(47)43-53(49,50)33(2)14-15-33)20-22(34)9-7-5-6-8-16-44(3)32(48)39-24/h7,9-12,17,19,22,24H,5-6,8,13-16,18,20H2,1-4H3,(H,39,48)(H,41,46)(H,43,47)/b9-7-/t22-,24+,34-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 761.82 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 68959709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).