N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide

C22H40N2O2S2 — CID 163070272

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCCCC1CCSS1
InChIInChI=1S/C22H40N2O2S2/c1-26-16-7-15-24(22(25)11-3-2-9-20-12-17-27-28-20)18-19-8-6-14-23-13-5-4-10-21(19)23/h19-21H,2-18H2,1H3
InChIKeyYNUNLQRCFFUJHD-UHFFFAOYSA-N
MW428.71 g/mol
LogP4.83
Rot. Bonds11

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide (PubChem CID 163070272) has the molecular formula C22H40N2O2S2 and a molecular weight of 428.71 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide
PubChem CID163070272
Molecular FormulaC22H40N2O2S2
Molecular Weight428.71 g/mol
Exact Mass428.25
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide
SMILESCOCCCN(CC1CCCN2CCCCC12)C(=O)CCCCC1CCSS1
InChIInChI=1S/C22H40N2O2S2/c1-26-16-7-15-24(22(25)11-3-2-9-20-12-17-27-28-20)18-19-8-6-14-23-13-5-4-10-21(19)23/h19-21H,2-18H2,1H3
InChIKeyYNUNLQRCFFUJHD-UHFFFAOYSA-N
XLogP4.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-methoxypropyl)pentanamide
CID 122169751
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-(4-pyrrol-1-ylthian-4-yl)acetamide
CID 122169829
(2R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 122169824
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137058806
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(1,3-benzodioxol-5-yloxy)-N-(3-methoxypropyl)acetamide
CID 126418152
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418103
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(3-methoxypropyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137169804
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methoxypropyl)acetamide
CID 122169767
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418775
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-(2-methoxyethyl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 163091672
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 122169820
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)propanamide
CID 163092493

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide (CID 163070272) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide is COCCCN(CC1CCCN2CCCCC12)C(=O)CCCCC1CCSS1.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide?
The InChIKey is YNUNLQRCFFUJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2S2/c1-26-16-7-15-24(22(25)11-3-2-9-20-12-17-27-28-20)18-19-8-6-14-23-13-5-4-10-21(19)23/h19-21H,2-18H2,1H3.
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide has a molecular weight of 428.71 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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)-5-(dithiolan-3-yl)-N-(3-methoxypropyl)pentanamide is sourced from PubChem (CID 163070272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).