[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate

C57H65N11O13S — CID 155215745

IUPAC[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate
SMILESCCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC(=O)NC(C)(C)COC(C)(C)Cn3cc(CNC(=O)CCCC#Cc4cnc(SC)nc4)nn3)cc1)N(C)C2
InChIInChI=1S/C57H65N11O13S/c1-8-41-43-20-40(70)18-19-45(43)63-51-44(41)27-67(6)46(51)21-42-37(28-69)30-78-53(75)52(42)81-55(76)79-29-35-14-16-38(17-15-35)62-48(72)25-59-49(73)31-77-32-50(74)64-56(2,3)34-80-57(4,5)33-68-26-39(65-66-68)24-58-47(71)13-11-9-10-12-36-22-60-54(82-7)61-23-36/h14-23,26,28,52,70H,8-9,11,13,24-25,27,29-34H2,1-7H3,(H,58,71)(H,59,73)(H,62,72)(H,64,74)/b46-21-
InChIKeyMIFFANVDQHYYIH-RHGCBHBOSA-N
MW1144.28 g/mol
LogP4.47
Rot. Bonds25

About [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate

[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate (PubChem CID 155215745) has the molecular formula C57H65N11O13S and a molecular weight of 1144.28 g/mol. Its IUPAC name is [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate.

Molecular Properties

Compound Name[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate
PubChem CID155215745
Molecular FormulaC57H65N11O13S
Molecular Weight1144.28 g/mol
Exact Mass1143.45
IUPAC Name[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate
SMILESCCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC(=O)NC(C)(C)COC(C)(C)Cn3cc(CNC(=O)CCCC#Cc4cnc(SC)nc4)nn3)cc1)N(C)C2
InChIInChI=1S/C57H65N11O13S/c1-8-41-43-20-40(70)18-19-45(43)63-51-44(41)27-67(6)46(51)21-42-37(28-69)30-78-53(75)52(42)81-55(76)79-29-35-14-16-38(17-15-35)62-48(72)25-59-49(73)31-77-32-50(74)64-56(2,3)34-80-57(4,5)33-68-26-39(65-66-68)24-58-47(71)13-11-9-10-12-36-22-60-54(82-7)61-23-36/h14-23,26,28,52,70H,8-9,11,13,24-25,27,29-34H2,1-7H3,(H,58,71)(H,59,73)(H,62,72)(H,64,74)/b46-21-
InChIKeyMIFFANVDQHYYIH-RHGCBHBOSA-N
XLogP4.47
TPSA306.61 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.28
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate?
The IUPAC name of [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate (CID 155215745) is [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate.
What is the SMILES notation for [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate?
The canonical SMILES for [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate is CCc1c2c(nc3ccc(O)cc13)/C(=C/C1=C(C=O)COC(=O)C1OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC(=O)NC(C)(C)COC(C)(C)Cn3cc(CNC(=O)CCCC#Cc4cnc(SC)nc4)nn3)cc1)N(C)C2.
What is the InChIKey of [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate?
The InChIKey is MIFFANVDQHYYIH-RHGCBHBOSA-N. The full InChI is InChI=1S/C57H65N11O13S/c1-8-41-43-20-40(70)18-19-45(43)63-51-44(41)27-67(6)46(51)21-42-37(28-69)30-78-53(75)52(42)81-55(76)79-29-35-14-16-38(17-15-35)62-48(72)25-59-49(73)31-77-32-50(74)64-56(2,3)34-80-57(4,5)33-68-26-39(65-66-68)24-58-47(71)13-11-9-10-12-36-22-60-54(82-7)61-23-36/h14-23,26,28,52,70H,8-9,11,13,24-25,27,29-34H2,1-7H3,(H,58,71)(H,59,73)(H,62,72)(H,64,74)/b46-21-.
What are the key properties of [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate?
[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate has a molecular weight of 1144.28 g/mol, XLogP of 4.47, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 155215745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).