N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide

C30H40N6O4 — CID 176986293

IUPACN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)CC4)nn3)CC2)ccc1C#N
InChIInChI=1S/C30H40N6O4/c1-39-28-18-26(5-2-22(28)19-31)40-25-6-3-23(4-7-25)32-30(38)27-8-9-29(34-33-27)36-16-10-21(11-17-36)20-35-14-12-24(37)13-15-35/h2,5,8-9,18,21,23-25,37H,3-4,6-7,10-17,20H2,1H3,(H,32,38)
InChIKeyVVQYNBWRENQREC-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.15
Rot. Bonds8

About N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176986293) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID176986293
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC NameN-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCOc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)CC4)nn3)CC2)ccc1C#N
InChIInChI=1S/C30H40N6O4/c1-39-28-18-26(5-2-22(28)19-31)40-25-6-3-23(4-7-25)32-30(38)27-8-9-29(34-33-27)36-16-10-21(11-17-36)20-35-14-12-24(37)13-15-35/h2,5,8-9,18,21,23-25,37H,3-4,6-7,10-17,20H2,1H3,(H,32,38)
InChIKeyVVQYNBWRENQREC-UHFFFAOYSA-N
XLogP3.15
TPSA123.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 176986293) is N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide is COc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)CC4)nn3)CC2)ccc1C#N.
What is the InChIKey of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is VVQYNBWRENQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-39-28-18-26(5-2-22(28)19-31)40-25-6-3-23(4-7-25)32-30(38)27-8-9-29(34-33-27)36-16-10-21(11-17-36)20-35-14-12-24(37)13-15-35/h2,5,8-9,18,21,23-25,37H,3-4,6-7,10-17,20H2,1H3,(H,32,38).
What are the key properties of N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176986293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).