[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine

C32H34FN3O2 — CID 134603907

About [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine

[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine (PubChem CID 134603907) has the molecular formula C32H34FN3O2 and a molecular weight of 511.64 g/mol. Its IUPAC name is [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
• PubChem CID: 134603907
• Molecular Formula: C32H34FN3O2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.26
• IUPAC Name: [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
• SMILES: C=C(OC)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2c(cc(F)c(N3CC[C@@H](CN)C3)c2OC)C1=C
• InChI: InChI=1S/C32H34FN3O2/c1-21-27-16-29(33)31(35-15-14-24(17-34)19-35)32(38-4)30(27)36(20-28(21)22(2)37-3)18-23-10-12-26(13-11-23)25-8-6-5-7-9-25/h5-13,16,20,24H,1-2,14-15,17-19,34H2,3-4H3/t24-/m0/s1
• InChIKey: ZZBYMHLVLICAIN-DEOSSOPVSA-N
• XLogP: 6.36
• TPSA: 50.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine?

The IUPAC name of [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine (CID 134603907) is [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine.

What is the SMILES notation for [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine?

The canonical SMILES for [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine is C=C(OC)C1=CN(Cc2ccc(-c3ccccc3)cc2)c2c(cc(F)c(N3CC[C@@H](CN)C3)c2OC)C1=C.

What is the InChIKey of [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine?

The InChIKey is ZZBYMHLVLICAIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H34FN3O2/c1-21-27-16-29(33)31(35-15-14-24(17-34)19-35)32(38-4)30(27)36(20-28(21)22(2)37-3)18-23-10-12-26(13-11-23)25-8-6-5-7-9-25/h5-13,16,20,24H,1-2,14-15,17-19,34H2,3-4H3/t24-/m0/s1.

What are the key properties of [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine?

[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 511.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 134603907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).