methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

C44H45N9O3 — CID 136813119

IUPACmethyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)NCCNc1cc(C)[nH]c2ccc5ncnc5c12)=C4C)cc3C
InChIInChI=1S/C44H45N9O3/c1-23-15-29-19-36-26(4)30(7-11-41(54)46-14-13-45-40-17-25(3)49-32-9-10-33-44(43(32)40)48-22-47-33)38(52-36)21-39-31(8-12-42(55)56-6)27(5)37(53-39)20-35-24(2)16-28(51-35)18-34(23)50-29/h9-10,15-22,45,49-51H,7-8,11-14H2,1-6H3,(H,46,54)/b28-18-,29-19-,34-18-,35-20-,36-19-,37-20-,38-21-,39-21-
InChIKeyFMLYTWQYNWDQRI-FZNZNHLASA-N
MW747.90 g/mol
LogP8.49
Rot. Bonds10

About methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 136813119) has the molecular formula C44H45N9O3 and a molecular weight of 747.90 g/mol. Its IUPAC name is methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID136813119
Molecular FormulaC44H45N9O3
Molecular Weight747.90 g/mol
Exact Mass747.36
IUPAC Namemethyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)NCCNc1cc(C)[nH]c2ccc5ncnc5c12)=C4C)cc3C
InChIInChI=1S/C44H45N9O3/c1-23-15-29-19-36-26(4)30(7-11-41(54)46-14-13-45-40-17-25(3)49-32-9-10-33-44(43(32)40)48-22-47-33)38(52-36)21-39-31(8-12-42(55)56-6)27(5)37(53-39)20-35-24(2)16-28(51-35)18-34(23)50-29/h9-10,15-22,45,49-51H,7-8,11-14H2,1-6H3,(H,46,54)/b28-18-,29-19-,34-18-,35-20-,36-19-,37-20-,38-21-,39-21-
InChIKeyFMLYTWQYNWDQRI-FZNZNHLASA-N
XLogP8.49
TPSA166.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (CID 136813119) is methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)NCCNc1cc(C)[nH]c2ccc5ncnc5c12)=C4C)cc3C.
What is the InChIKey of methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?
The InChIKey is FMLYTWQYNWDQRI-FZNZNHLASA-N. The full InChI is InChI=1S/C44H45N9O3/c1-23-15-29-19-36-26(4)30(7-11-41(54)46-14-13-45-40-17-25(3)49-32-9-10-33-44(43(32)40)48-22-47-33)38(52-36)21-39-31(8-12-42(55)56-6)27(5)37(53-39)20-35-24(2)16-28(51-35)18-34(23)50-29/h9-10,15-22,45,49-51H,7-8,11-14H2,1-6H3,(H,46,54)/b28-18-,29-19-,34-18-,35-20-,36-19-,37-20-,38-21-,39-21-.
What are the key properties of methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?
methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 747.90 g/mol, XLogP of 8.49, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,7,12,17-tetramethyl-18-[3-[2-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]ethylamino]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 136813119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).