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

C18H25NO4 — CID 131978417

IUPAC(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc(C[C@@H]2N(C=O)CC[C@@]3(O)CCCC[C@]23O)cc1
InChIInChI=1S/C18H25NO4/c1-23-15-6-4-14(5-7-15)12-16-18(22)9-3-2-8-17(18,21)10-11-19(16)13-20/h4-7,13,16,21-22H,2-3,8-12H2,1H3/t16-,17-,18-/m0/s1
InChIKeyICQPXSOWFRCIOT-BZSNNMDCSA-N
MW319.40 g/mol
LogP1.50
Rot. Bonds4

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

(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 131978417) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID131978417
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc(C[C@@H]2N(C=O)CC[C@@]3(O)CCCC[C@]23O)cc1
InChIInChI=1S/C18H25NO4/c1-23-15-6-4-14(5-7-15)12-16-18(22)9-3-2-8-17(18,21)10-11-19(16)13-20/h4-7,13,16,21-22H,2-3,8-12H2,1H3/t16-,17-,18-/m0/s1
InChIKeyICQPXSOWFRCIOT-BZSNNMDCSA-N
XLogP1.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.50
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-[(4-methoxyphenyl)methyl]-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-[2-(4-methoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
CID 138548873
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
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(6R)-6-[(4-methoxyphenyl)methyl]-1,4-dimethylazepan-4-ol
CID 10912354
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CID 171711113
1-hydroxy-4-[(4-methoxyphenyl)methyl]piperidine
CID 122445485
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(1-hydroxycyclopentyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110908412
1-[[(4-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931646
cis-(3R,7R)-12-ethyl-7-hydroxy-15-[(4-methoxyphenyl)methyl]-3,7-dimethyl-azacyclopentadecan-2-one
CID 145399844
2-[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
CID 47280768
8-benzyl-9-[(4-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-10-one
CID 23243460
4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (CID 131978417) is (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is COc1ccc(C[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-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ICQPXSOWFRCIOT-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H25NO4/c1-23-15-6-4-14(5-7-15)12-16-18(22)9-3-2-8-17(18,21)10-11-19(16)13-20/h4-7,13,16,21-22H,2-3,8-12H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of (1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
(1S,4aS,8aS)-4a,8a-dihydroxy-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 319.40 g/mol, XLogP of 1.50, 4 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-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 131978417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).