(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione

C20H25NO4 — CID 146248650

IUPAC(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCOCCN1CC[C@H]2[C@H](C)C(=O)/C(=C\O)C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H25NO4/c1-14-17-8-9-21(10-11-25-2)19(24)20(17,12-15(13-22)18(14)23)16-6-4-3-5-7-16/h3-7,13-14,17,22H,8-12H2,1-2H3/b15-13-/t14-,17-,20+/m0/s1
InChIKeyYVOPGODASZGEJX-FZCHKUPDSA-N
MW343.42 g/mol
LogP2.47
Rot. Bonds4

About (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione

(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione (PubChem CID 146248650) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
PubChem CID146248650
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
SMILESCOCCN1CC[C@H]2[C@H](C)C(=O)/C(=C\O)C[C@]2(c2ccccc2)C1=O
InChIInChI=1S/C20H25NO4/c1-14-17-8-9-21(10-11-25-2)19(24)20(17,12-15(13-22)18(14)23)16-6-4-3-5-7-16/h3-7,13-14,17,22H,8-12H2,1-2H3/b15-13-/t14-,17-,20+/m0/s1
InChIKeyYVOPGODASZGEJX-FZCHKUPDSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291889
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291027
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291420
1-(2-methoxyethyl)-3-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91913065
(4aS,8aS)-2-(2-methoxyethyl)-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248552
acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
CID 142337344
(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 141154800
1-(3-methoxypropyl)-3-methyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64881892
4-acetyl-1-(2-methoxyethyl)-4-phenylimidazolidin-2-one
CID 70531898
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione?
The IUPAC name of (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione (CID 146248650) is (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione.
What is the SMILES notation for (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione?
The canonical SMILES for (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione is COCCN1CC[C@H]2[C@H](C)C(=O)/C(=C\O)C[C@]2(c2ccccc2)C1=O.
What is the InChIKey of (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione?
The InChIKey is YVOPGODASZGEJX-FZCHKUPDSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-17-8-9-21(10-11-25-2)19(24)20(17,12-15(13-22)18(14)23)16-6-4-3-5-7-16/h3-7,13-14,17,22H,8-12H2,1-2H3/b15-13-/t14-,17-,20+/m0/s1.
What are the key properties of (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione?
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione has a molecular weight of 343.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione is sourced from PubChem (CID 146248650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).