methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate

C36H37N5O6 — CID 23258165

About methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 23258165) has the molecular formula C36H37N5O6 and a molecular weight of 635.72 g/mol. Its IUPAC name is methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 23258165
• Molecular Formula: C36H37N5O6
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.27
• IUPAC Name: methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C#N)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(C)c3CCC(=O)OC
• InChI: InChI=1S/C36H37N5O6/c1-19-24(7-10-34(42)45-4)31-14-23-13-22(18-37)30(38-23)16-29-21(3)26(9-12-36(44)47-6)33(41-29)17-32-25(8-11-35(43)46-5)20(2)28(40-32)15-27(19)39-31/h13-17,38-39H,7-12H2,1-6H3/b23-14-,27-15-,28-15-,29-16-,30-16-,31-14-,32-17-,33-17-
• InChIKey: ALEZPNILGAOPLJ-PHBZQCKCSA-N
• XLogP: 6.37
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 23258165) is methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C#N)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(C)c3CCC(=O)OC.

What is the InChIKey of methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is ALEZPNILGAOPLJ-PHBZQCKCSA-N. The full InChI is InChI=1S/C36H37N5O6/c1-19-24(7-10-34(42)45-4)31-14-23-13-22(18-37)30(38-23)16-29-21(3)26(9-12-36(44)47-6)33(41-29)17-32-25(8-11-35(43)46-5)20(2)28(40-32)15-27(19)39-31/h13-17,38-39H,7-12H2,1-6H3/b23-14-,27-15-,28-15-,29-16-,30-16-,31-14-,32-17-,33-17-.

What are the key properties of methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate?

methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 635.72 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 23258165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).