4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C30H34N2O4 — CID 134815655

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-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(N4CCOCC4)c3)CC=C12
InChIInChI=1S/C30H34N2O4/c1-29(2)25(21-7-9-22(10-8-21)28(34)35)11-13-30(3)20-32(14-12-26(29)30)27(33)23-5-4-6-24(19-23)31-15-17-36-18-16-31/h4-12,19H,13-18,20H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyQBTQJXKZMTVHSK-SSEXGKCCSA-N
MW486.61 g/mol
LogP5.12
Rot. Bonds4

About 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134815655) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134815655
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-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(N4CCOCC4)c3)CC=C12
InChIInChI=1S/C30H34N2O4/c1-29(2)25(21-7-9-22(10-8-21)28(34)35)11-13-30(3)20-32(14-12-26(29)30)27(33)23-5-4-6-24(19-23)31-15-17-36-18-16-31/h4-12,19H,13-18,20H2,1-3H3,(H,34,35)/t30-/m1/s1
InChIKeyQBTQJXKZMTVHSK-SSEXGKCCSA-N
XLogP5.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134815655) is 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-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(N4CCOCC4)c3)CC=C12.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is QBTQJXKZMTVHSK-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-29(2)25(21-7-9-22(10-8-21)28(34)35)11-13-30(3)20-32(14-12-26(29)30)27(33)23-5-4-6-24(19-23)31-15-17-36-18-16-31/h4-12,19H,13-18,20H2,1-3H3,(H,34,35)/t30-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-5,5,8a-trimethyl-2-(3-morpholin-4-ylbenzoyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134815655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).