1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C17H31N3O — CID 81451690

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)C2CCC3CCCCC3N2)CC1N(C)C
InChIInChI=1S/C17H31N3O/c1-12-10-20(11-16(12)19(2)3)17(21)15-9-8-13-6-4-5-7-14(13)18-15/h12-16,18H,4-11H2,1-3H3
InChIKeyFQFQAFHUQYQCBM-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.71
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 81451690) 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-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID81451690
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-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)C2CCC3CCCCC3N2)CC1N(C)C
InChIInChI=1S/C17H31N3O/c1-12-10-20(11-16(12)19(2)3)17(21)15-9-8-13-6-4-5-7-14(13)18-15/h12-16,18H,4-11H2,1-3H3
InChIKeyFQFQAFHUQYQCBM-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 81451690) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)C2CCC3CCCCC3N2)CC1N(C)C.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is FQFQAFHUQYQCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-12-10-20(11-16(12)19(2)3)17(21)15-9-8-13-6-4-5-7-14(13)18-15/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-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 293.45 g/mol, XLogP of 1.71, 2 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-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 81451690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).