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

C17H30N2O — CID 66468793

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCC3CCCCC3N2)CC1
InChIInChI=1S/C17H30N2O/c1-13-5-4-11-19(12-10-13)17(20)16-9-8-14-6-2-3-7-15(14)18-16/h13-16,18H,2-12H2,1H3
InChIKeyBLWLKFOXMGXNDD-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.95
Rot. Bonds1

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

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone (PubChem CID 66468793) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone
PubChem CID66468793
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCC3CCCCC3N2)CC1
InChIInChI=1S/C17H30N2O/c1-13-5-4-11-19(12-10-13)17(20)16-9-8-14-6-2-3-7-15(14)18-16/h13-16,18H,2-12H2,1H3
InChIKeyBLWLKFOXMGXNDD-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114536748
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 66469594
2-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 66468802
[(2R)-azetidin-2-yl]-(4-methylazepan-1-yl)methanone;hydrochloride
CID 130670248
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-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107217072
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
CID 66470363
N-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471369
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849497
[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849500

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone (CID 66468793) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)C2CCC3CCCCC3N2)CC1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone?
The InChIKey is BLWLKFOXMGXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-13-5-4-11-19(12-10-13)17(20)16-9-8-14-6-2-3-7-15(14)18-16/h13-16,18H,2-12H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl-(4-methylazepan-1-yl)methanone has a molecular weight of 278.44 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 66468793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).