methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C33H39N5O4 — CID 171648599

About methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 171648599) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
• PubChem CID: 171648599
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)CC4C)c(C)c3CNC
• InChI: InChI=1S/C33H39N5O4/c1-9-20-17(3)25-13-29-22(15-34-6)18(4)24(37-29)12-23-16(2)10-27(35-23)21(11-30(39)41-7)32-31(33(40)42-8)19(5)26(38-32)14-28(20)36-25/h12-14,16,34,36-37H,9-11,15H2,1-8H3/b23-12-,24-12-,25-13-,26-14-,27-21-,28-14-,29-13-,32-21-
• InChIKey: QFHCZAHNECJPHS-FEKCMIIOSA-N
• XLogP: 5.38
• TPSA: 121.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The IUPAC name of methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 171648599) is methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

What is the SMILES notation for methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The canonical SMILES for methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)CC4C)c(C)c3CNC.

What is the InChIKey of methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

The InChIKey is QFHCZAHNECJPHS-FEKCMIIOSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-9-20-17(3)25-13-29-22(15-34-6)18(4)24(37-29)12-23-16(2)10-27(35-23)21(11-30(39)41-7)32-31(33(40)42-8)19(5)26(38-32)14-28(20)36-25/h12-14,16,34,36-37H,9-11,15H2,1-8H3/b23-12-,24-12-,25-13-,26-14-,27-21-,28-14-,29-13-,32-21-.

What are the key properties of methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate?

methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 171648599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).