1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide

C48H52FN7O9 — CID 155582575

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)CCCNC(=O)NCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C48H52FN7O9/c1-4-32-37(54-45(60)41(32)49)26-64-47-35-22-39(63-3)36(43(50)58)21-34(35)30(24-52-47)16-13-27-9-11-29(12-10-27)25-56(2)20-6-19-51-48(62)53-23-28-14-17-31(18-15-28)65-38-8-5-7-33-40(38)44(59)55-46(61)42(33)57/h5,7-8,14-15,17-18,21-22,24,27,29,32,37,41H,4,6,9-12,19-20,23,25-26H2,1-3H3,(H2,50,58)(H,54,60)(H2,51,53,62)(H,55,59,61)/t27?,29?,32-,37+,41-/m0/s1
InChIKeyALXLQPAUPCDPPI-GDHXJNSYSA-N
MW889.98 g/mol
LogP4.81
Rot. Bonds16

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide (PubChem CID 155582575) has the molecular formula C48H52FN7O9 and a molecular weight of 889.98 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide
PubChem CID155582575
Molecular FormulaC48H52FN7O9
Molecular Weight889.98 g/mol
Exact Mass889.38
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)CCCNC(=O)NCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C48H52FN7O9/c1-4-32-37(54-45(60)41(32)49)26-64-47-35-22-39(63-3)36(43(50)58)21-34(35)30(24-52-47)16-13-27-9-11-29(12-10-27)25-56(2)20-6-19-51-48(62)53-23-28-14-17-31(18-15-28)65-38-8-5-7-33-40(38)44(59)55-46(61)42(33)57/h5,7-8,14-15,17-18,21-22,24,27,29,32,37,41H,4,6,9-12,19-20,23,25-26H2,1-3H3,(H2,50,58)(H,54,60)(H2,51,53,62)(H,55,59,61)/t27?,29?,32-,37+,41-/m0/s1
InChIKeyALXLQPAUPCDPPI-GDHXJNSYSA-N
XLogP4.81
TPSA220.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.98
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide (CID 155582575) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCC(CN(C)CCCNC(=O)NCc3ccc(Oc4cccc5c4C(=O)NC(=O)C5=O)cc3)CC2)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide?
The InChIKey is ALXLQPAUPCDPPI-GDHXJNSYSA-N. The full InChI is InChI=1S/C48H52FN7O9/c1-4-32-37(54-45(60)41(32)49)26-64-47-35-22-39(63-3)36(43(50)58)21-34(35)30(24-52-47)16-13-27-9-11-29(12-10-27)25-56(2)20-6-19-51-48(62)53-23-28-14-17-31(18-15-28)65-38-8-5-7-33-40(38)44(59)55-46(61)42(33)57/h5,7-8,14-15,17-18,21-22,24,27,29,32,37,41H,4,6,9-12,19-20,23,25-26H2,1-3H3,(H2,50,58)(H,54,60)(H2,51,53,62)(H,55,59,61)/t27?,29?,32-,37+,41-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide has a molecular weight of 889.98 g/mol, XLogP of 4.81, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-[4-[[methyl-[3-[[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]methylcarbamoylamino]propyl]amino]methyl]cyclohexyl]ethynyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 155582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).