N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide

C18H31N3O2 — CID 100891285

IUPACN-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(C(=O)CN2CCC[C@@H]3CCCC[C@H]32)C1
InChIInChI=1S/C18H31N3O2/c1-14(22)19-16-8-5-11-21(12-16)18(23)13-20-10-4-7-15-6-2-3-9-17(15)20/h15-17H,2-13H2,1H3,(H,19,22)/t15-,16+,17+/m0/s1
InChIKeyTXUISLHKMVLZTK-GVDBMIGSSA-N
MW321.47 g/mol
LogP1.77
Rot. Bonds3

About N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide

N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide (PubChem CID 100891285) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide
PubChem CID100891285
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCCN(C(=O)CN2CCC[C@@H]3CCCC[C@H]32)C1
InChIInChI=1S/C18H31N3O2/c1-14(22)19-16-8-5-11-21(12-16)18(23)13-20-10-4-7-15-6-2-3-9-17(15)20/h15-17H,2-13H2,1H3,(H,19,22)/t15-,16+,17+/m0/s1
InChIKeyTXUISLHKMVLZTK-GVDBMIGSSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide (CID 100891285) is N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide is CC(=O)N[C@@H]1CCCN(C(=O)CN2CCC[C@@H]3CCCC[C@H]32)C1.
What is the InChIKey of N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide?
The InChIKey is TXUISLHKMVLZTK-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(22)19-16-8-5-11-21(12-16)18(23)13-20-10-4-7-15-6-2-3-9-17(15)20/h15-17H,2-13H2,1H3,(H,19,22)/t15-,16+,17+/m0/s1.
What are the key properties of N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide?
N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 100891285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).