(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

C19H25NO3 — CID 70338052

IUPAC(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESO=C1CC[C@]2(O)CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C19H25NO3/c21-16-3-1-2-15(10-16)18-8-9-20(12-14-4-5-14)13-19(18,23)7-6-17(22)11-18/h1-3,10,14,21,23H,4-9,11-13H2/t18-,19-/m0/s1
InChIKeyMKKAMEYDDUYWFF-OALUTQOASA-N
MW315.41 g/mol
LogP2.23
Rot. Bonds3

About (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one

(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (PubChem CID 70338052) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
PubChem CID70338052
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
SMILESO=C1CC[C@]2(O)CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C19H25NO3/c21-16-3-1-2-15(10-16)18-8-9-20(12-14-4-5-14)13-19(18,23)7-6-17(22)11-18/h1-3,10,14,21,23H,4-9,11-13H2/t18-,19-/m0/s1
InChIKeyMKKAMEYDDUYWFF-OALUTQOASA-N
XLogP2.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
CID 70339229
(4aS,12aR)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139261
(4aS,11aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-7-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693207
(4aR,8aS)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693012
(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693160
(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337378
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 18662086
N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 70340384
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
3-[1-(cyclopropylmethyl)-4-[(1R)-1-hydroxypropyl]piperidin-4-yl]phenol
CID 125493856
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56989195

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The IUPAC name of (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one (CID 70338052) is (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one.
What is the SMILES notation for (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The canonical SMILES for (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is O=C1CC[C@]2(O)CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1.
What is the InChIKey of (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
The InChIKey is MKKAMEYDDUYWFF-OALUTQOASA-N. The full InChI is InChI=1S/C19H25NO3/c21-16-3-1-2-15(10-16)18-8-9-20(12-14-4-5-14)13-19(18,23)7-6-17(22)11-18/h1-3,10,14,21,23H,4-9,11-13H2/t18-,19-/m0/s1.
What are the key properties of (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one?
(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one has a molecular weight of 315.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one is sourced from PubChem (CID 70338052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).