methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C65H68N8O9 — CID 162648388

IUPACmethyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCc4cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c4)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-60(75)79-9)62(72-52)49(63-61(65(76)80-10)40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)30-59(74)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,74)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1
InChIKeyIKTVTQCANXECIC-JMFDKGJISA-N
MW1105.31 g/mol
LogP11.08
Rot. Bonds20

About methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 162648388) has the molecular formula C65H68N8O9 and a molecular weight of 1105.31 g/mol. Its IUPAC name is methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
PubChem CID162648388
Molecular FormulaC65H68N8O9
Molecular Weight1105.31 g/mol
Exact Mass1104.51
IUPAC Namemethyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCc4cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c4)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-60(75)79-9)62(72-52)49(63-61(65(76)80-10)40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)30-59(74)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,74)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1
InChIKeyIKTVTQCANXECIC-JMFDKGJISA-N
XLogP11.08
TPSA213.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.31
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 162648388) is methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is C=Cc1c(C)c2cc3nc(c(CC(=O)NCc4cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c4)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is IKTVTQCANXECIC-JMFDKGJISA-N. The full InChI is InChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-60(75)79-9)62(72-52)49(63-61(65(76)80-10)40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)30-59(74)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,74)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1.
What are the key properties of methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 1105.31 g/mol, XLogP of 11.08, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 162648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).