4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C26H32N2O4 — CID 139312893

IUPAC4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESC[C@H]1[C@H](C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)CC(=O)N1C
InChIInChI=1S/C26H32N2O4/c1-16-19(14-22(29)27(16)5)23(30)28-13-11-21-25(2,3)20(10-12-26(21,4)15-28)17-6-8-18(9-7-17)24(31)32/h6-11,16,19H,12-15H2,1-5H3,(H,31,32)/t16-,19+,26+/m0/s1
InChIKeyUNURGZMCXZTCCO-KGVVXCLESA-N
MW436.55 g/mol
LogP3.84
Rot. Bonds3

About 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312893) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312893
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESC[C@H]1[C@H](C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)CC(=O)N1C
InChIInChI=1S/C26H32N2O4/c1-16-19(14-22(29)27(16)5)23(30)28-13-11-21-25(2,3)20(10-12-26(21,4)15-28)17-6-8-18(9-7-17)24(31)32/h6-11,16,19H,12-15H2,1-5H3,(H,31,32)/t16-,19+,26+/m0/s1
InChIKeyUNURGZMCXZTCCO-KGVVXCLESA-N
XLogP3.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312893) is 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is C[C@H]1[C@H](C(=O)N2CC=C3C(C)(C)C(c4ccc(C(=O)O)cc4)=CC[C@]3(C)C2)CC(=O)N1C.
What is the InChIKey of 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is UNURGZMCXZTCCO-KGVVXCLESA-N. The full InChI is InChI=1S/C26H32N2O4/c1-16-19(14-22(29)27(16)5)23(30)28-13-11-21-25(2,3)20(10-12-26(21,4)15-28)17-6-8-18(9-7-17)24(31)32/h6-11,16,19H,12-15H2,1-5H3,(H,31,32)/t16-,19+,26+/m0/s1.
What are the key properties of 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[(2S,3R)-1,2-dimethyl-5-oxopyrrolidine-3-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).