(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol

C20H30N2O2 — CID 70339229

IUPAC(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
SMILESCN[C@H]1CCC2(O)CN(CC3CC3)CCC2(c2cccc(O)c2)C1
InChIInChI=1S/C20H30N2O2/c1-21-17-7-8-20(24)14-22(13-15-5-6-15)10-9-19(20,12-17)16-3-2-4-18(23)11-16/h2-4,11,15,17,21,23-24H,5-10,12-14H2,1H3/t17-,19?,20?/m0/s1
InChIKeyFHYMGINQVVTCFJ-KKXNLOMOSA-N
MW330.47 g/mol
LogP2.25
Rot. Bonds4

About (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol

(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol (PubChem CID 70339229) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol.

Molecular Properties

Compound Name(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
PubChem CID70339229
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
SMILESCN[C@H]1CCC2(O)CN(CC3CC3)CCC2(c2cccc(O)c2)C1
InChIInChI=1S/C20H30N2O2/c1-21-17-7-8-20(24)14-22(13-15-5-6-15)10-9-19(20,12-17)16-3-2-4-18(23)11-16/h2-4,11,15,17,21,23-24H,5-10,12-14H2,1H3/t17-,19?,20?/m0/s1
InChIKeyFHYMGINQVVTCFJ-KKXNLOMOSA-N
XLogP2.25
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 70338052
(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
[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
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
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
[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(phenylmethoxycarbonylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 57124200
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
N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340197
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211816
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
(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,6R,8aR)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339440

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The IUPAC name of (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol (CID 70339229) is (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol.
What is the SMILES notation for (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The canonical SMILES for (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol is CN[C@H]1CCC2(O)CN(CC3CC3)CCC2(c2cccc(O)c2)C1.
What is the InChIKey of (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
The InChIKey is FHYMGINQVVTCFJ-KKXNLOMOSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-21-17-7-8-20(24)14-22(13-15-5-6-15)10-9-19(20,12-17)16-3-2-4-18(23)11-16/h2-4,11,15,17,21,23-24H,5-10,12-14H2,1H3/t17-,19?,20?/m0/s1.
What are the key properties of (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol?
(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol has a molecular weight of 330.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-6-(methylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol is sourced from PubChem (CID 70339229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).