4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C37H36N2O4 — CID 139312020

IUPAC4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3ccccc3-c3nc4cc5c(cc4o3)CCCC5)CC=C12
InChIInChI=1S/C37H36N2O4/c1-36(2)29(23-12-14-24(15-13-23)35(41)42)16-18-37(3)22-39(19-17-32(36)37)34(40)28-11-7-6-10-27(28)33-38-30-20-25-8-4-5-9-26(25)21-31(30)43-33/h6-7,10-17,20-21H,4-5,8-9,18-19,22H2,1-3H3,(H,41,42)/t37-/m1/s1
InChIKeyYXMPHOUFCGNRGM-DIPNUNPCSA-N
MW572.71 g/mol
LogP7.97
Rot. Bonds4

About 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312020) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312020
Molecular FormulaC37H36N2O4
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Name4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)c3ccccc3-c3nc4cc5c(cc4o3)CCCC5)CC=C12
InChIInChI=1S/C37H36N2O4/c1-36(2)29(23-12-14-24(15-13-23)35(41)42)16-18-37(3)22-39(19-17-32(36)37)34(40)28-11-7-6-10-27(28)33-38-30-20-25-8-4-5-9-26(25)21-31(30)43-33/h6-7,10-17,20-21H,4-5,8-9,18-19,22H2,1-3H3,(H,41,42)/t37-/m1/s1
InChIKeyYXMPHOUFCGNRGM-DIPNUNPCSA-N
XLogP7.97
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312020) is 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-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)c3ccccc3-c3nc4cc5c(cc4o3)CCCC5)CC=C12.
What is the InChIKey of 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is YXMPHOUFCGNRGM-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-36(2)29(23-12-14-24(15-13-23)35(41)42)16-18-37(3)22-39(19-17-32(36)37)34(40)28-11-7-6-10-27(28)33-38-30-20-25-8-4-5-9-26(25)21-31(30)43-33/h6-7,10-17,20-21H,4-5,8-9,18-19,22H2,1-3H3,(H,41,42)/t37-/m1/s1.
What are the key properties of 4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-5,5,8a-trimethyl-2-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 572.71 g/mol, XLogP of 7.97, 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-[2-(5,6,7,8-tetrahydrobenzo[f][1,3]benzoxazol-2-yl)benzoyl]-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).