4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C45H47N3O6 — CID 134816190

IUPAC4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)N4CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C4)n3)CC=C12
InChIInChI=1S/C45H47N3O6/c1-42(2)32(28-10-14-30(15-11-28)40(51)52)18-22-44(5)26-47(24-20-36(42)44)38(49)34-8-7-9-35(46-34)39(50)48-25-21-37-43(3,4)33(19-23-45(37,6)27-48)29-12-16-31(17-13-29)41(53)54/h7-21H,22-27H2,1-6H3,(H,51,52)(H,53,54)/t44-,45-/m1/s1
InChIKeyKMNWDFURNPRLDB-GSFSDPDBSA-N
MW725.89 g/mol
LogP8.28
Rot. Bonds6

About 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134816190) has the molecular formula C45H47N3O6 and a molecular weight of 725.89 g/mol. Its IUPAC name is 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134816190
Molecular FormulaC45H47N3O6
Molecular Weight725.89 g/mol
Exact Mass725.35
IUPAC Name4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)N4CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C4)n3)CC=C12
InChIInChI=1S/C45H47N3O6/c1-42(2)32(28-10-14-30(15-11-28)40(51)52)18-22-44(5)26-47(24-20-36(42)44)38(49)34-8-7-9-35(46-34)39(50)48-25-21-37-43(3,4)33(19-23-45(37,6)27-48)29-12-16-31(17-13-29)41(53)54/h7-21H,22-27H2,1-6H3,(H,51,52)(H,53,54)/t44-,45-/m1/s1
InChIKeyKMNWDFURNPRLDB-GSFSDPDBSA-N
XLogP8.28
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-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)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134816190) is 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3cccc(C(=O)N4CC=C5C(C)(C)C(c6ccc(C(=O)O)cc6)=CC[C@]5(C)C4)n3)CC=C12.
What is the InChIKey of 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is KMNWDFURNPRLDB-GSFSDPDBSA-N. The full InChI is InChI=1S/C45H47N3O6/c1-42(2)32(28-10-14-30(15-11-28)40(51)52)18-22-44(5)26-47(24-20-36(42)44)38(49)34-8-7-9-35(46-34)39(50)48-25-21-37-43(3,4)33(19-23-45(37,6)27-48)29-12-16-31(17-13-29)41(53)54/h7-21H,22-27H2,1-6H3,(H,51,52)(H,53,54)/t44-,45-/m1/s1.
What are the key properties of 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 725.89 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[6-[(8aS)-6-(4-carboxyphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carbonyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134816190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).