N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide

C20H30ClN7O — CID 163028939

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide
SMILESCN(CC1CCCN2CCCCC12)C(=O)Cn1cnc2c(N(C)C)nc(Cl)nc21
InChIInChI=1S/C20H30ClN7O/c1-25(2)18-17-19(24-20(21)23-18)28(13-22-17)12-16(29)26(3)11-14-7-6-10-27-9-5-4-8-15(14)27/h13-15H,4-12H2,1-3H3
InChIKeyYPKAQQUWYZQEGT-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.27
Rot. Bonds5

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide (PubChem CID 163028939) has the molecular formula C20H30ClN7O and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide
PubChem CID163028939
Molecular FormulaC20H30ClN7O
Molecular Weight419.96 g/mol
Exact Mass419.22
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide
SMILESCN(CC1CCCN2CCCCC12)C(=O)Cn1cnc2c(N(C)C)nc(Cl)nc21
InChIInChI=1S/C20H30ClN7O/c1-25(2)18-17-19(24-20(21)23-18)28(13-22-17)12-16(29)26(3)11-14-7-6-10-27-9-5-4-8-15(14)27/h13-15H,4-12H2,1-3H3
InChIKeyYPKAQQUWYZQEGT-UHFFFAOYSA-N
XLogP2.27
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 129490734
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-4-(tetrazol-1-ylmethyl)benzamide
CID 129490785
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 124879553
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)acetamide
CID 110206587
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-methylpropanamide
CID 129490722
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137137330
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 122169759
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-methylacetamide
CID 126417715
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 110208151
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 122169799

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide (CID 163028939) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide is CN(CC1CCCN2CCCCC12)C(=O)Cn1cnc2c(N(C)C)nc(Cl)nc21.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide?
The InChIKey is YPKAQQUWYZQEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7O/c1-25(2)18-17-19(24-20(21)23-18)28(13-22-17)12-16(29)26(3)11-14-7-6-10-27-9-5-4-8-15(14)27/h13-15H,4-12H2,1-3H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide has a molecular weight of 419.96 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-[2-chloro-6-(dimethylamino)purin-9-yl]-N-methylacetamide is sourced from PubChem (CID 163028939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).