N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

C24H34N4O2 — CID 99797244

IUPACN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
SMILESCC(C)Cn1nc(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c2ccccc2c1=O
InChIInChI=1S/C24H34N4O2/c1-17(2)16-28-24(30)20-10-4-3-9-19(20)21(26-28)14-23(29)25-15-18-8-7-13-27-12-6-5-11-22(18)27/h3-4,9-10,17-18,22H,5-8,11-16H2,1-2H3,(H,25,29)/t18-,22+/m1/s1
InChIKeyMUHVFQMKVBWERM-GCJKJVERSA-N
MW410.56 g/mol
LogP2.98
Rot. Bonds6

About N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide (PubChem CID 99797244) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
PubChem CID99797244
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC NameN-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
SMILESCC(C)Cn1nc(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c2ccccc2c1=O
InChIInChI=1S/C24H34N4O2/c1-17(2)16-28-24(30)20-10-4-3-9-19(20)21(26-28)14-23(29)25-15-18-8-7-13-27-12-6-5-11-22(18)27/h3-4,9-10,17-18,22H,5-8,11-16H2,1-2H3,(H,25,29)/t18-,22+/m1/s1
InChIKeyMUHVFQMKVBWERM-GCJKJVERSA-N
XLogP2.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The IUPAC name of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide (CID 99797244) is N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide.
What is the SMILES notation for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The canonical SMILES for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide is CC(C)Cn1nc(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c2ccccc2c1=O.
What is the InChIKey of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
The InChIKey is MUHVFQMKVBWERM-GCJKJVERSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-17(2)16-28-24(30)20-10-4-3-9-19(20)21(26-28)14-23(29)25-15-18-8-7-13-27-12-6-5-11-22(18)27/h3-4,9-10,17-18,22H,5-8,11-16H2,1-2H3,(H,25,29)/t18-,22+/m1/s1.
What are the key properties of N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide?
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide has a molecular weight of 410.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide is sourced from PubChem (CID 99797244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).