1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

C35H37Cl2N5O — CID 59780611

About 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine

1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (PubChem CID 59780611) has the molecular formula C35H37Cl2N5O and a molecular weight of 614.62 g/mol. Its IUPAC name is 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
• PubChem CID: 59780611
• Molecular Formula: C35H37Cl2N5O
• Molecular Weight: 614.62 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
• SMILES: Clc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CNCC5)ccc3Cl)cc2)cc1
• InChI: InChI=1S/C35H37Cl2N5O/c36-31-11-7-28(8-12-31)24-39-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-33(29)37)35-32-25-38-15-14-34(32)42(40-35)17-1-16-41-18-20-43-21-19-41/h2-5,7-8,10-13,22,38-39H,1,14-21,23-25H2
• InChIKey: NVSCJXLODXYIKV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?

The IUPAC name of 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine (CID 59780611) is 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine.

What is the SMILES notation for 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?

The canonical SMILES for 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is Clc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CNCC5)ccc3Cl)cc2)cc1.

What is the InChIKey of 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?

The InChIKey is NVSCJXLODXYIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O/c36-31-11-7-28(8-12-31)24-39-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-33(29)37)35-32-25-38-15-14-34(32)42(40-35)17-1-16-41-18-20-43-21-19-41/h2-5,7-8,10-13,22,38-39H,1,14-21,23-25H2.

What are the key properties of 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine?

1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine has a molecular weight of 614.62 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-chloro-5-[1-(3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine is sourced from PubChem (CID 59780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).