2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one

C17H29NO — CID 102728227

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H29NO/c19-17-11-3-1-2-8-15(17)13-18-12-6-9-14-7-4-5-10-16(14)18/h14-16H,1-13H2/t14-,15?,16-/m1/s1
InChIKeyNMBPUGACJPLQGP-YTPLPTRZSA-N
MW263.42 g/mol
LogP3.79
Rot. Bonds2

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one (PubChem CID 102728227) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one
PubChem CID102728227
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H29NO/c19-17-11-3-1-2-8-15(17)13-18-12-6-9-14-7-4-5-10-16(14)18/h14-16H,1-13H2/t14-,15?,16-/m1/s1
InChIKeyNMBPUGACJPLQGP-YTPLPTRZSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one with MolForge

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Related Compounds

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
CID 103058212
(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one
CID 124678182
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 62615106
2-[(2,3-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 62617026
2-[(2-ethylazepan-1-yl)methyl]cyclohexan-1-one
CID 104691901
2-(azetidin-1-ylmethyl)cycloheptan-1-one
CID 130548358
2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]cyclohexan-1-one
CID 62616856
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023
2-[(2,4-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 45097785
2-[1-(cyclobutylmethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553179
5-[[2-(2-oxocyclohexyl)pyrrolidin-1-yl]methyl]pyrrolidin-2-one
CID 114281643
2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 62615095

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one (CID 102728227) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one is O=C1CCCCCC1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one?
The InChIKey is NMBPUGACJPLQGP-YTPLPTRZSA-N. The full InChI is InChI=1S/C17H29NO/c19-17-11-3-1-2-8-15(17)13-18-12-6-9-14-7-4-5-10-16(14)18/h14-16H,1-13H2/t14-,15?,16-/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one has a molecular weight of 263.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one is sourced from PubChem (CID 102728227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).