N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide

C22H29N3O3 — CID 110074292

IUPACN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NC[C@]2(C)CCC[C@@H](O)C[C@H](c3ccccc3)C2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-22(15-23-21(28)19-10-11-20(27)25(2)24-19)12-6-9-18(26)13-17(14-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,26H,6,9,12-15H2,1-2H3,(H,23,28)/t17-,18+,22+/m0/s1
InChIKeyZKXUEVNZIIATJQ-NJNPRVFISA-N
MW383.49 g/mol
LogP2.63
Rot. Bonds4

About N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 110074292) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID110074292
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NC[C@]2(C)CCC[C@@H](O)C[C@H](c3ccccc3)C2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-22(15-23-21(28)19-10-11-20(27)25(2)24-19)12-6-9-18(26)13-17(14-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,26H,6,9,12-15H2,1-2H3,(H,23,28)/t17-,18+,22+/m0/s1
InChIKeyZKXUEVNZIIATJQ-NJNPRVFISA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 110074292) is N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NC[C@]2(C)CCC[C@@H](O)C[C@H](c3ccccc3)C2)ccc1=O.
What is the InChIKey of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is ZKXUEVNZIIATJQ-NJNPRVFISA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(15-23-21(28)19-10-11-20(27)25(2)24-19)12-6-9-18(26)13-17(14-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,17-18,26H,6,9,12-15H2,1-2H3,(H,23,28)/t17-,18+,22+/m0/s1.
What are the key properties of N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R,5R)-5-hydroxy-1-methyl-3-phenylcyclooctyl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 110074292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).