potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide

C56H69Cl2KN12O4 — CID 172579994

IUPACpotassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide
SMILESC=C(CC(C)c1ccccc1)N1CCC(O)(CN(C)/C=N/c2c(C=O)nn(C)c2-c2ccc(CNCCC[N-]CCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(C)=O)CC6)n3)cc2)CC1.[K+]
InChIInChI=1S/C56H69Cl2N12O4.K/c1-38(42-11-7-6-8-12-42)31-39(2)68-28-20-56(74,21-29-68)36-66(4)37-62-53-49(35-71)64-67(5)55(53)43-16-14-41(15-17-43)33-60-24-10-23-59-22-9-13-50(73)61-25-30-70-27-19-48(65-70)44-32-46(57)52(58)54-51(44)45-34-69(40(3)72)26-18-47(45)63-54;/h6-8,11-12,14-17,19,27,32,35,37-38,60,63,74H,2,9-10,13,18,20-26,28-31,33-34,36H2,1,3-5H3,(H,61,73);/q-1;+1/b62-37+;
InChIKeyFNHKQCLLYKPLIM-BMEARIACSA-N
MW1084.25 g/mol
LogP6.04
Rot. Bonds24

About potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide

potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide (PubChem CID 172579994) has the molecular formula C56H69Cl2KN12O4 and a molecular weight of 1084.25 g/mol. Its IUPAC name is potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide.

Molecular Properties

Compound Namepotassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide
PubChem CID172579994
Molecular FormulaC56H69Cl2KN12O4
Molecular Weight1084.25 g/mol
Exact Mass1082.46
IUPAC Namepotassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide
SMILESC=C(CC(C)c1ccccc1)N1CCC(O)(CN(C)/C=N/c2c(C=O)nn(C)c2-c2ccc(CNCCC[N-]CCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(C)=O)CC6)n3)cc2)CC1.[K+]
InChIInChI=1S/C56H69Cl2N12O4.K/c1-38(42-11-7-6-8-12-42)31-39(2)68-28-20-56(74,21-29-68)36-66(4)37-62-53-49(35-71)64-67(5)55(53)43-16-14-41(15-17-43)33-60-24-10-23-59-22-9-13-50(73)61-25-30-70-27-19-48(65-70)44-32-46(57)52(58)54-51(44)45-34-69(40(3)72)26-18-47(45)63-54;/h6-8,11-12,14-17,19,27,32,35,37-38,60,63,74H,2,9-10,13,18,20-26,28-31,33-34,36H2,1,3-5H3,(H,61,73);/q-1;+1/b62-37+;
InChIKeyFNHKQCLLYKPLIM-BMEARIACSA-N
XLogP6.04
TPSA183.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.25
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide?
The IUPAC name of potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide (CID 172579994) is potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide.
What is the SMILES notation for potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide?
The canonical SMILES for potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide is C=C(CC(C)c1ccccc1)N1CCC(O)(CN(C)/C=N/c2c(C=O)nn(C)c2-c2ccc(CNCCC[N-]CCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(C)=O)CC6)n3)cc2)CC1.[K+].
What is the InChIKey of potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide?
The InChIKey is FNHKQCLLYKPLIM-BMEARIACSA-N. The full InChI is InChI=1S/C56H69Cl2N12O4.K/c1-38(42-11-7-6-8-12-42)31-39(2)68-28-20-56(74,21-29-68)36-66(4)37-62-53-49(35-71)64-67(5)55(53)43-16-14-41(15-17-43)33-60-24-10-23-59-22-9-13-50(73)61-25-30-70-27-19-48(65-70)44-32-46(57)52(58)54-51(44)45-34-69(40(3)72)26-18-47(45)63-54;/h6-8,11-12,14-17,19,27,32,35,37-38,60,63,74H,2,9-10,13,18,20-26,28-31,33-34,36H2,1,3-5H3,(H,61,73);/q-1;+1/b62-37+;.
What are the key properties of potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide?
potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide has a molecular weight of 1084.25 g/mol, XLogP of 6.04, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-[2-[3-(2-acetyl-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl)pyrazol-1-yl]ethylamino]-4-oxobutyl]-[3-[[4-[3-formyl-4-[[[4-hydroxy-1-(4-phenylpent-1-en-2-yl)piperidin-4-yl]methyl-methylamino]methylideneamino]-1-methylpyrazol-5-yl]phenyl]methylamino]propyl]azanide is sourced from PubChem (CID 172579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).