methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C57H61F3N10O6 — CID 156516537

IUPACmethyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCC(c4cccc(C(OC)c5nc(NCCCN6CCCCC6)c6c(n5)[nH]c5cc(C(=O)OC)ccc56)c4)C3)c12
InChIInChI=1S/C57H61F3N10O6/c1-74-48(54-67-51(62-21-10-26-69-23-5-4-6-24-69)47-42-20-18-39(56(73)76-3)32-44(42)64-53(47)68-54)36-14-8-13-35(30-36)40-16-9-25-70(33-40)27-11-22-61-50-46-41-19-17-38(55(72)75-2)31-43(41)63-52(46)66-45(65-50)29-34-12-7-15-37(28-34)49(71)57(58,59)60/h7-8,12-15,17-20,28,30-32,40,48H,4-6,9-11,16,21-27,29,33H2,1-3H3,(H2,61,63,65,66)(H2,62,64,67,68)
InChIKeyYVNANGQSQIDDJH-UHFFFAOYSA-N
MW1039.17 g/mol
LogP10.15
Rot. Bonds19

About methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 156516537) has the molecular formula C57H61F3N10O6 and a molecular weight of 1039.17 g/mol. Its IUPAC name is methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID156516537
Molecular FormulaC57H61F3N10O6
Molecular Weight1039.17 g/mol
Exact Mass1038.47
IUPAC Namemethyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCC(c4cccc(C(OC)c5nc(NCCCN6CCCCC6)c6c(n5)[nH]c5cc(C(=O)OC)ccc56)c4)C3)c12
InChIInChI=1S/C57H61F3N10O6/c1-74-48(54-67-51(62-21-10-26-69-23-5-4-6-24-69)47-42-20-18-39(56(73)76-3)32-44(42)64-53(47)68-54)36-14-8-13-35(30-36)40-16-9-25-70(33-40)27-11-22-61-50-46-41-19-17-38(55(72)75-2)31-43(41)63-52(46)66-45(65-50)29-34-12-7-15-37(28-34)49(71)57(58,59)60/h7-8,12-15,17-20,28,30-32,40,48H,4-6,9-11,16,21-27,29,33H2,1-3H3,(H2,61,63,65,66)(H2,62,64,67,68)
InChIKeyYVNANGQSQIDDJH-UHFFFAOYSA-N
XLogP10.15
TPSA192.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.17
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 156516537) is methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCC(c4cccc(C(OC)c5nc(NCCCN6CCCCC6)c6c(n5)[nH]c5cc(C(=O)OC)ccc56)c4)C3)c12.
What is the InChIKey of methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is YVNANGQSQIDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61F3N10O6/c1-74-48(54-67-51(62-21-10-26-69-23-5-4-6-24-69)47-42-20-18-39(56(73)76-3)32-44(42)64-53(47)68-54)36-14-8-13-35(30-36)40-16-9-25-70(33-40)27-11-22-61-50-46-41-19-17-38(55(72)75-2)31-43(41)63-52(46)66-45(65-50)29-34-12-7-15-37(28-34)49(71)57(58,59)60/h7-8,12-15,17-20,28,30-32,40,48H,4-6,9-11,16,21-27,29,33H2,1-3H3,(H2,61,63,65,66)(H2,62,64,67,68).
What are the key properties of methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 1039.17 g/mol, XLogP of 10.15, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-[3-[methoxy-[7-methoxycarbonyl-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]phenyl]piperidin-1-yl]propylamino]-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 156516537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).