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

C25H35Cl4N7O3 — CID 140654567

IUPAC3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride
SMILESCl.Cl.Cl.NCCCOC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1
InChIInChI=1S/C25H32ClN7O3.3ClH/c26-19-2-4-20(5-3-19)33-23-16-28-8-6-22(23)24(29-33)32-13-15-35-21(18-32)17-30-9-11-31(12-10-30)25(34)36-14-1-7-27;;;/h2-6,8,16,21H,1,7,9-15,17-18,27H2;3*1H
InChIKeyNIRPWEPHYTYGRV-UHFFFAOYSA-N
MW623.41 g/mol
LogP3.65
Rot. Bonds7

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

3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride (PubChem CID 140654567) has the molecular formula C25H35Cl4N7O3 and a molecular weight of 623.41 g/mol. Its IUPAC name is 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride.

Molecular Properties

Compound Name3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride
PubChem CID140654567
Molecular FormulaC25H35Cl4N7O3
Molecular Weight623.41 g/mol
Exact Mass621.16
IUPAC Name3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride
SMILESCl.Cl.Cl.NCCCOC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1
InChIInChI=1S/C25H32ClN7O3.3ClH/c26-19-2-4-20(5-3-19)33-23-16-28-8-6-22(23)24(29-33)32-13-15-35-21(18-32)17-30-9-11-31(12-10-30)25(34)36-14-1-7-27;;;/h2-6,8,16,21H,1,7,9-15,17-18,27H2;3*1H
InChIKeyNIRPWEPHYTYGRV-UHFFFAOYSA-N
XLogP3.65
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride?
The IUPAC name of 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride (CID 140654567) is 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride.
What is the SMILES notation for 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride?
The canonical SMILES for 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride is Cl.Cl.Cl.NCCCOC(=O)N1CCN(CC2CN(c3nn(-c4ccc(Cl)cc4)c4cnccc34)CCO2)CC1.
What is the InChIKey of 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride?
The InChIKey is NIRPWEPHYTYGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O3.3ClH/c26-19-2-4-20(5-3-19)33-23-16-28-8-6-22(23)24(29-33)32-13-15-35-21(18-32)17-30-9-11-31(12-10-30)25(34)36-14-1-7-27;;;/h2-6,8,16,21H,1,7,9-15,17-18,27H2;3*1H.
What are the key properties of 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride?
3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride has a molecular weight of 623.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 4-[[4-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]morpholin-2-yl]methyl]piperazine-1-carboxylate;trihydrochloride is sourced from PubChem (CID 140654567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).