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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide

C34H35FN4O5S — CID 87098376

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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide (PubChem CID 87098376) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide
• PubChem CID: 87098376
• Molecular Formula: C34H35FN4O5S
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.23
• 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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide
• SMILES: COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OCC1CC2CN(C)CC2C1
• InChI: InChI=1S/C34H35FN4O5S/c1-38-18-23-12-22(13-24(23)19-38)20-43-32-17-28-26(16-31(32)42-2)29(10-11-36-28)44-30-9-8-25(15-27(30)35)39(45)34(41)37-33(40)14-21-6-4-3-5-7-21/h3-11,15-17,22-24,45H,12-14,18-20H2,1-2H3,(H,37,40,41)
• InChIKey: RKRABTBPTMLMTK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 93.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide (CID 87098376) 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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide is COc1cc2c(Oc3ccc(N(S)C(=O)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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide?

The InChIKey is RKRABTBPTMLMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c1-38-18-23-12-22(13-24(23)19-38)20-43-32-17-28-26(16-31(32)42-2)29(10-11-36-28)44-30-9-8-25(15-27(30)35)39(45)34(41)37-33(40)14-21-6-4-3-5-7-21/h3-11,15-17,22-24,45H,12-14,18-20H2,1-2H3,(H,37,40,41).

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]oxyphenyl]-sulfanylcarbamoyl]-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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide has a molecular weight of 630.74 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide is sourced from PubChem (CID 87098376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).