(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde

C19H27NO4 — CID 138548873

IUPAC(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc(CC[C@@H]2N(C=O)CC[C@@]3(O)CCCC[C@]23O)cc1
InChIInChI=1S/C19H27NO4/c1-24-16-7-4-15(5-8-16)6-9-17-19(23)11-3-2-10-18(19,22)12-13-20(17)14-21/h4-5,7-8,14,17,22-23H,2-3,6,9-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyMVPVUEULADEOMG-FHWLQOOXSA-N
MW333.43 g/mol
LogP1.89
Rot. Bonds5

About (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde

(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 138548873) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID138548873
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc(CC[C@@H]2N(C=O)CC[C@@]3(O)CCCC[C@]23O)cc1
InChIInChI=1S/C19H27NO4/c1-24-16-7-4-15(5-8-16)6-9-17-19(23)11-3-2-10-18(19,22)12-13-20(17)14-21/h4-5,7-8,14,17,22-23H,2-3,6,9-13H2,1H3/t17-,18-,19-/m0/s1
InChIKeyMVPVUEULADEOMG-FHWLQOOXSA-N
XLogP1.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde with MolForge

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Related Compounds

(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
CID 131978417
9-[2-(4-methoxyphenyl)ethyl]bicyclo[6.1.0]nonan-1-ol
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1-[2-(4-methoxyphenyl)ethyl]-3-methylpiperidin-3-ol
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3-[2-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46669646
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
(1-hydroxycyclopentyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110908412
1-[[2-(4-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 60897688
[4-(aminomethyl)oxan-4-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 120920469
1-[2-[(2E)-2-ethylidenecyclopropyl]ethyl]-4-methoxybenzene
CID 101273970
1-(1-ethoxycyclopentyl)-3-(4-methoxyphenyl)propan-1-one
CID 116747836
1-[(1S,2S,6R)-2-[2-[3-[[(1S,4aS,8aS)-8a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroacetyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]oxy]-4-methoxyphenyl]ethyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecan-3-yl]-2,2,2-trifluoroethanone
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3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (CID 138548873) is (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is COc1ccc(CC[C@@H]2N(C=O)CC[C@@]3(O)CCCC[C@]23O)cc1.
What is the InChIKey of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is MVPVUEULADEOMG-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H27NO4/c1-24-16-7-4-15(5-8-16)6-9-17-19(23)11-3-2-10-18(19,22)12-13-20(17)14-21/h4-5,7-8,14,17,22-23H,2-3,6,9-13H2,1H3/t17-,18-,19-/m0/s1.
What are the key properties of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
(1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 333.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-4a,8a-dihydroxy-1-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 138548873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).