6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide

C30H31N7O2 — CID 66710647

IUPAC6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C30H31N7O2/c31-19-22-1-3-24(4-2-22)21-36-15-11-25(12-16-36)33-30(38)28-9-10-29(35-34-28)37-17-13-27(14-18-37)39-26-7-5-23(20-32)6-8-26/h1-10,25,27H,11-18,21H2,(H,33,38)
InChIKeyNSZYFVPQFQAZIY-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.66
Rot. Bonds7

About 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide

6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide (PubChem CID 66710647) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
PubChem CID66710647
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C30H31N7O2/c31-19-22-1-3-24(4-2-22)21-36-15-11-25(12-16-36)33-30(38)28-9-10-29(35-34-28)37-17-13-27(14-18-37)39-26-7-5-23(20-32)6-8-26/h1-10,25,27H,11-18,21H2,(H,33,38)
InChIKeyNSZYFVPQFQAZIY-UHFFFAOYSA-N
XLogP3.66
TPSA118.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide (CID 66710647) is 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C#N)cc5)CC4)nn3)CC2)cc1.
What is the InChIKey of 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?
The InChIKey is NSZYFVPQFQAZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c31-19-22-1-3-24(4-2-22)21-36-15-11-25(12-16-36)33-30(38)28-9-10-29(35-34-28)37-17-13-27(14-18-37)39-26-7-5-23(20-32)6-8-26/h1-10,25,27H,11-18,21H2,(H,33,38).
What are the key properties of 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?
6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyanophenoxy)piperidin-1-yl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).