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

C33H29ClN2O4 — CID 134816481

IUPAC4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-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)c3ccccc3-c3nc4ccc(Cl)cc4o3)CC=C12
InChIInChI=1S/C33H29ClN2O4/c1-32(2)25(20-8-10-21(11-9-20)31(38)39)14-16-33(3)19-36(17-15-28(32)33)30(37)24-7-5-4-6-23(24)29-35-26-13-12-22(34)18-27(26)40-29/h4-15,18H,16-17,19H2,1-3H3,(H,38,39)/t33-/m1/s1
InChIKeyIPDUJHPOCIPTTJ-MGBGTMOVSA-N
MW553.06 g/mol
LogP7.75
Rot. Bonds4

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

4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 134816481) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID134816481
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Name4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-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)c3ccccc3-c3nc4ccc(Cl)cc4o3)CC=C12
InChIInChI=1S/C33H29ClN2O4/c1-32(2)25(20-8-10-21(11-9-20)31(38)39)14-16-33(3)19-36(17-15-28(32)33)30(37)24-7-5-4-6-23(24)29-35-26-13-12-22(34)18-27(26)40-29/h4-15,18H,16-17,19H2,1-3H3,(H,38,39)/t33-/m1/s1
InChIKeyIPDUJHPOCIPTTJ-MGBGTMOVSA-N
XLogP7.75
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-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)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 134816481) is 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-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)c3ccccc3-c3nc4ccc(Cl)cc4o3)CC=C12.
What is the InChIKey of 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is IPDUJHPOCIPTTJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-32(2)25(20-8-10-21(11-9-20)31(38)39)14-16-33(3)19-36(17-15-28(32)33)30(37)24-7-5-4-6-23(24)29-35-26-13-12-22(34)18-27(26)40-29/h4-15,18H,16-17,19H2,1-3H3,(H,38,39)/t33-/m1/s1.
What are the key properties of 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 553.06 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[2-(6-chloro-1,3-benzoxazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 134816481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).