4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C33H29NO4 — CID 139311902

IUPAC4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)CN(C(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)CC=C12
InChIInChI=1S/C33H29NO4/c1-32(2)27(20-8-10-21(11-9-20)31(37)38)14-16-33(3)19-34(17-15-28(32)33)30(36)22-12-13-24-23-6-4-5-7-25(23)29(35)26(24)18-22/h4-15,18H,16-17,19H2,1-3H3,(H,37,38)/t33-/m0/s1
InChIKeyMWPZDYTYCOIVOB-XIFFEERXSA-N
MW503.60 g/mol
LogP6.50
Rot. Bonds3

About 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139311902) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139311902
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Name4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@@]2(C)CN(C(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)CC=C12
InChIInChI=1S/C33H29NO4/c1-32(2)27(20-8-10-21(11-9-20)31(37)38)14-16-33(3)19-34(17-15-28(32)33)30(36)22-12-13-24-23-6-4-5-7-25(23)29(35)26(24)18-22/h4-15,18H,16-17,19H2,1-3H3,(H,37,38)/t33-/m0/s1
InChIKeyMWPZDYTYCOIVOB-XIFFEERXSA-N
XLogP6.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139311902) is 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-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)c3ccc4c(c3)C(=O)c3ccccc3-4)CC=C12.
What is the InChIKey of 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is MWPZDYTYCOIVOB-XIFFEERXSA-N. The full InChI is InChI=1S/C33H29NO4/c1-32(2)27(20-8-10-21(11-9-20)31(37)38)14-16-33(3)19-34(17-15-28(32)33)30(36)22-12-13-24-23-6-4-5-7-25(23)29(35)26(24)18-22/h4-15,18H,16-17,19H2,1-3H3,(H,37,38)/t33-/m0/s1.
What are the key properties of 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aR)-5,5,8a-trimethyl-2-(9-oxofluorene-2-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139311902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).