N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride

C25H36Cl4N8O2 — CID 140712339

IUPACN-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1
InChIInChI=1S/C25H33ClN8O2.3ClH/c26-19-2-4-20(5-3-19)34-23-16-28-9-6-22(23)24(30-34)33-14-15-36-21(18-33)17-31-10-12-32(13-11-31)25(35)29-8-1-7-27;;;/h2-6,9,16,21H,1,7-8,10-15,17-18,27H2,(H,29,35);3*1H
InChIKeyXSMZVVZEZOVEJI-UHFFFAOYSA-N
MW622.43 g/mol
LogP3.22
Rot. Bonds7

About N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride

N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride (PubChem CID 140712339) has the molecular formula C25H36Cl4N8O2 and a molecular weight of 622.43 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride
PubChem CID140712339
Molecular FormulaC25H36Cl4N8O2
Molecular Weight622.43 g/mol
Exact Mass620.17
IUPAC NameN-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1
InChIInChI=1S/C25H33ClN8O2.3ClH/c26-19-2-4-20(5-3-19)34-23-16-28-9-6-22(23)24(30-34)33-14-15-36-21(18-33)17-31-10-12-32(13-11-31)25(35)29-8-1-7-27;;;/h2-6,9,16,21H,1,7-8,10-15,17-18,27H2,(H,29,35);3*1H
InChIKeyXSMZVVZEZOVEJI-UHFFFAOYSA-N
XLogP3.22
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride (CID 140712339) is N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride is Cl.Cl.Cl.NCCCNC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1.
What is the InChIKey of N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride?
The InChIKey is XSMZVVZEZOVEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN8O2.3ClH/c26-19-2-4-20(5-3-19)34-23-16-28-9-6-22(23)24(30-34)33-14-15-36-21(18-33)17-31-10-12-32(13-11-31)25(35)29-8-1-7-27;;;/h2-6,9,16,21H,1,7-8,10-15,17-18,27H2,(H,29,35);3*1H.
What are the key properties of N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride?
N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride has a molecular weight of 622.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxamide;trihydrochloride is sourced from PubChem (CID 140712339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).