N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide

C34H36FN5O3S — CID 118612148

About N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 118612148) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 118612148
• Molecular Formula: C34H36FN5O3S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide
• SMILES: COc1cc2c(Nc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCC1CC2CN(C)CC2C1
• InChI: InChI=1S/C34H36FN5O3S/c1-40-18-23-12-22(13-24(23)19-40)20-43-32-17-30-26(16-31(32)42-2)28(10-11-36-30)38-29-9-8-25(15-27(29)35)37-34(44)39-33(41)14-21-6-4-3-5-7-21/h3-11,15-17,22-24H,12-14,18-20H2,1-2H3,(H,36,38)(H2,37,39,41,44)
• InChIKey: WLCRACPYTPDSIP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide (CID 118612148) is N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide is COc1cc2c(Nc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCC1CC2CN(C)CC2C1.

What is the InChIKey of N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is WLCRACPYTPDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-40-18-23-12-22(13-24(23)19-40)20-43-32-17-30-26(16-31(32)42-2)28(10-11-36-30)38-29-9-8-25(15-27(29)35)37-34(44)39-33(41)14-21-6-4-3-5-7-21/h3-11,15-17,22-24H,12-14,18-20H2,1-2H3,(H,36,38)(H2,37,39,41,44).

What are the key properties of N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 613.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]amino]phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 118612148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).