amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

C31H31N3O3 — CID 70973357

About amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (PubChem CID 70973357) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
• PubChem CID: 70973357
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
• SMILES: NOC(=O)CCc1ccc(COc2cccc3c2N(Cc2cccc(-c4ccncc4)c2)CCC3)cc1
• InChI: InChI=1S/C31H31N3O3/c32-37-30(35)14-13-23-9-11-24(12-10-23)22-36-29-8-2-5-27-7-3-19-34(31(27)29)21-25-4-1-6-28(20-25)26-15-17-33-18-16-26/h1-2,4-6,8-12,15-18,20H,3,7,13-14,19,21-22,32H2
• InChIKey: GGVVTZJSBHTMHZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?

The IUPAC name of amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (CID 70973357) is amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.

What is the SMILES notation for amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?

The canonical SMILES for amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is NOC(=O)CCc1ccc(COc2cccc3c2N(Cc2cccc(-c4ccncc4)c2)CCC3)cc1.

What is the InChIKey of amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?

The InChIKey is GGVVTZJSBHTMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c32-37-30(35)14-13-23-9-11-24(12-10-23)22-36-29-8-2-5-27-7-3-19-34(31(27)29)21-25-4-1-6-28(20-25)26-15-17-33-18-16-26/h1-2,4-6,8-12,15-18,20H,3,7,13-14,19,21-22,32H2.

What are the key properties of amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?

amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate has a molecular weight of 493.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-[4-[[1-[(3-pyridin-4-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 70973357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).