N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide

C22H34N6O2 — CID 100905785

IUPACN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
SMILESCC(C)Oc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)n2n1
InChIInChI=1S/C22H34N6O2/c1-16(2)30-22-12-11-20-25-24-19(28(20)26-22)9-5-10-21(29)23-15-17-7-6-14-27-13-4-3-8-18(17)27/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,23,29)/t17-,18-/m0/s1
InChIKeyUTZHZDDMODZSPY-ROUUACIJSA-N
MW414.55 g/mol
LogP2.61
Rot. Bonds8

About N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide (PubChem CID 100905785) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide.

Molecular Properties

Compound NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
PubChem CID100905785
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC NameN-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
SMILESCC(C)Oc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)n2n1
InChIInChI=1S/C22H34N6O2/c1-16(2)30-22-12-11-20-25-24-19(28(20)26-22)9-5-10-21(29)23-15-17-7-6-14-27-13-4-3-8-18(17)27/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,23,29)/t17-,18-/m0/s1
InChIKeyUTZHZDDMODZSPY-ROUUACIJSA-N
XLogP2.61
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The IUPAC name of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide (CID 100905785) is N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide.
What is the SMILES notation for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The canonical SMILES for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide is CC(C)Oc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)n2n1.
What is the InChIKey of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The InChIKey is UTZHZDDMODZSPY-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-16(2)30-22-12-11-20-25-24-19(28(20)26-22)9-5-10-21(29)23-15-17-7-6-14-27-13-4-3-8-18(17)27/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,23,29)/t17-,18-/m0/s1.
What are the key properties of N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide has a molecular weight of 414.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide is sourced from PubChem (CID 100905785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).