1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone

C17H31N3O — CID 114536748

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2CCC3CCCCC3N2)CC(C)N1C
InChIInChI=1S/C17H31N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-9-8-14-6-4-5-7-15(14)18-16/h12-16,18H,4-11H2,1-3H3
InChIKeyUYRXMJODAQNYGQ-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.85
Rot. Bonds1

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 114536748) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID114536748
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2CCC3CCCCC3N2)CC(C)N1C
InChIInChI=1S/C17H31N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-9-8-14-6-4-5-7-15(14)18-16/h12-16,18H,4-11H2,1-3H3
InChIKeyUYRXMJODAQNYGQ-UHFFFAOYSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81451690
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone
CID 66468793
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 66469594
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 66468992
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107217072
2-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 66468802
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 66469791
cyclopropyl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 130678865
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)pentanoic acid
CID 66468796
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
CID 116586061

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 114536748) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)C2CCC3CCCCC3N2)CC(C)N1C.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is UYRXMJODAQNYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-12-10-20(11-13(2)19(12)3)17(21)16-9-8-14-6-4-5-7-15(14)18-16/h12-16,18H,4-11H2,1-3H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 293.45 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114536748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).