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

C15H28N2O — CID 102726885

IUPAC(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOC1CNC(CN2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C15H28N2O/c1-18-14-9-13(16-10-14)11-17-8-4-6-12-5-2-3-7-15(12)17/h12-16H,2-11H2,1H3/t12-,13?,14?,15-/m1/s1
InChIKeyARKGKDFLEWPBSQ-XSCHDIRWSA-N
MW252.40 g/mol
LogP2.02
Rot. Bonds3

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

(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102726885) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102726885
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOC1CNC(CN2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C15H28N2O/c1-18-14-9-13(16-10-14)11-17-8-4-6-12-5-2-3-7-15(12)17/h12-16H,2-11H2,1H3/t12-,13?,14?,15-/m1/s1
InChIKeyARKGKDFLEWPBSQ-XSCHDIRWSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyrrolidin-3-ol
CID 102726846
1-[(4-ethylpiperidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114430782
2-[(4-methoxypyrrolidin-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115560366
2-cyclopentyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrrolidine
CID 102819466
1-(piperidin-2-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320906
1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 63008682
1-[[(2S)-pyrrolidin-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 104870161
4-[(4-methoxypyrrolidin-2-yl)methyl]morpholine
CID 61214671
5-[(4-methoxypyrrolidin-2-yl)methyl]-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 55009354
N-[(4-methoxypyrrolidin-2-yl)methyl]cyclohexanamine
CID 61214386
[(2S)-4-methoxypyrrolidin-2-yl]methanol
CID 159031091
1-[(1-methylpiperidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 139319226

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102726885) is (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is COC1CNC(CN2CCC[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ARKGKDFLEWPBSQ-XSCHDIRWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-18-14-9-13(16-10-14)11-17-8-4-6-12-5-2-3-7-15(12)17/h12-16H,2-11H2,1H3/t12-,13?,14?,15-/m1/s1.
What are the key properties of (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 252.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102726885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).