[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone

C14H24N2O2 — CID 66554244

IUPAC[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone
SMILESCN[C@H]1CC[C@@]2(O)CN(C(=O)C3CC3)CC[C@@H]2C1
InChIInChI=1S/C14H24N2O2/c1-15-12-4-6-14(18)9-16(7-5-11(14)8-12)13(17)10-2-3-10/h10-12,15,18H,2-9H2,1H3/t11-,12+,14-/m1/s1
InChIKeyAIKGKOCMQGULSP-MBNYWOFBSA-N
MW252.36 g/mol
LogP0.75
Rot. Bonds2

About [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone

[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone (PubChem CID 66554244) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone
PubChem CID66554244
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone
SMILESCN[C@H]1CC[C@@]2(O)CN(C(=O)C3CC3)CC[C@@H]2C1
InChIInChI=1S/C14H24N2O2/c1-15-12-4-6-14(18)9-16(7-5-11(14)8-12)13(17)10-2-3-10/h10-12,15,18H,2-9H2,1H3/t11-,12+,14-/m1/s1
InChIKeyAIKGKOCMQGULSP-MBNYWOFBSA-N
XLogP0.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)methanone
CID 165447364
cyclopropyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60817866
cyclopentyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60820118
(3-hydroxy-3-methylazetidin-1-yl)-[3-(methylamino)cyclobutyl]methanone
CID 164651387
cyclopropyl-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 94475773
1-(cyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 60637060
cyclopropyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 169490468
N-[1-[[(3R)-1-(cyclopropanecarbonyl)-3-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 124997633
cyclobutyl-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
CID 72861703
[3-(methylamino)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 81468978
cyclopropyl-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methanone
CID 126759987
(3,3-difluorocyclohexyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 114226093

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone?
The IUPAC name of [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone (CID 66554244) is [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone is CN[C@H]1CC[C@@]2(O)CN(C(=O)C3CC3)CC[C@@H]2C1.
What is the InChIKey of [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone?
The InChIKey is AIKGKOCMQGULSP-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-12-4-6-14(18)9-16(7-5-11(14)8-12)13(17)10-2-3-10/h10-12,15,18H,2-9H2,1H3/t11-,12+,14-/m1/s1.
What are the key properties of [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone?
[(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone has a molecular weight of 252.36 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aS)-8a-hydroxy-6-(methylamino)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 66554244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).