4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C39H49N3O4S — CID 139312915

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)NC(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)C(C)(C)S1
InChIInChI=1S/C39H49N3O4S/c1-35(2)29(26-13-15-27(16-14-26)33(44)45)17-19-38(7)25-42(22-18-30(35)38)34(46)39(28-11-9-8-10-12-28)20-23-41(24-21-39)32(43)31-36(3,4)47-37(5,6)40-31/h8-18,31,40H,19-25H2,1-7H3,(H,44,45)/t31?,38-/m1/s1
InChIKeyIXKNNTYRLZPHRO-LVBDYELDSA-N
MW655.91 g/mol
LogP6.75
Rot. Bonds5

About 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312915) has the molecular formula C39H49N3O4S and a molecular weight of 655.91 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312915
Molecular FormulaC39H49N3O4S
Molecular Weight655.91 g/mol
Exact Mass655.34
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)NC(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)C(C)(C)S1
InChIInChI=1S/C39H49N3O4S/c1-35(2)29(26-13-15-27(16-14-26)33(44)45)17-19-38(7)25-42(22-18-30(35)38)34(46)39(28-11-9-8-10-12-28)20-23-41(24-21-39)32(43)31-36(3,4)47-37(5,6)40-31/h8-18,31,40H,19-25H2,1-7H3,(H,44,45)/t31?,38-/m1/s1
InChIKeyIXKNNTYRLZPHRO-LVBDYELDSA-N
XLogP6.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312915) is 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)NC(C(=O)N2CCC(C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)(c3ccccc3)CC2)C(C)(C)S1.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is IXKNNTYRLZPHRO-LVBDYELDSA-N. The full InChI is InChI=1S/C39H49N3O4S/c1-35(2)29(26-13-15-27(16-14-26)33(44)45)17-19-38(7)25-42(22-18-30(35)38)34(46)39(28-11-9-8-10-12-28)20-23-41(24-21-39)32(43)31-36(3,4)47-37(5,6)40-31/h8-18,31,40H,19-25H2,1-7H3,(H,44,45)/t31?,38-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 655.91 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-5,5,8a-trimethyl-2-[4-phenyl-1-(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carbonyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).