methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate

C32H31N5O8 — CID 124877177

About methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate (PubChem CID 124877177) has the molecular formula C32H31N5O8 and a molecular weight of 613.63 g/mol. Its IUPAC name is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate
• PubChem CID: 124877177
• Molecular Formula: C32H31N5O8
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.22
• IUPAC Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate
• SMILES: COC(=O)C[C@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C32H31N5O8/c1-19-15-26(40)30(31(42)36(19)14-13-20-9-11-24(38)25(39)16-20)23(18-29(41)44-3)21-10-12-27(28(17-21)43-2)45-32-33-34-35-37(32)22-7-5-4-6-8-22/h4-12,15-17,23,38-40H,13-14,18H2,1-3H3/t23-/m1/s1
• InChIKey: HXXKDVNFLTUQBB-HSZRJFAPSA-N
• XLogP: 3.99
• TPSA: 171.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate?

The IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate (CID 124877177) is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate.

What is the SMILES notation for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate?

The canonical SMILES for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate is COC(=O)C[C@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.

What is the InChIKey of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate?

The InChIKey is HXXKDVNFLTUQBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31N5O8/c1-19-15-26(40)30(31(42)36(19)14-13-20-9-11-24(38)25(39)16-20)23(18-29(41)44-3)21-10-12-27(28(17-21)43-2)45-32-33-34-35-37(32)22-7-5-4-6-8-22/h4-12,15-17,23,38-40H,13-14,18H2,1-3H3/t23-/m1/s1.

What are the key properties of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate?

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate has a molecular weight of 613.63 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate is sourced from PubChem (CID 124877177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).