[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate

C33H27NO6 — CID 71515155

IUPAC[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate
SMILESCOC12C(=O)c3ccccc3C(=O)C1C(c1ccccc1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12
InChIInChI=1S/C33H27NO6/c1-32(2,3)40-31(37)39-24-17-16-20(21-15-10-18-34-28(21)24)26-25(19-11-6-5-7-12-19)27-29(35)22-13-8-9-14-23(22)30(36)33(26,27)38-4/h5-18,27H,1-4H3
InChIKeyGNUJEUMWYJVRKO-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.55
Rot. Bonds4

About [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate

[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate (PubChem CID 71515155) has the molecular formula C33H27NO6 and a molecular weight of 533.58 g/mol. Its IUPAC name is [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate
PubChem CID71515155
Molecular FormulaC33H27NO6
Molecular Weight533.58 g/mol
Exact Mass533.18
IUPAC Name[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate
SMILESCOC12C(=O)c3ccccc3C(=O)C1C(c1ccccc1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12
InChIInChI=1S/C33H27NO6/c1-32(2,3)40-31(37)39-24-17-16-20(21-15-10-18-34-28(21)24)26-25(19-11-6-5-7-12-19)27-29(35)22-13-8-9-14-23(22)30(36)33(26,27)38-4/h5-18,27H,1-4H3
InChIKeyGNUJEUMWYJVRKO-UHFFFAOYSA-N
XLogP6.55
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate 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 [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate?
The IUPAC name of [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate (CID 71515155) is [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate.
What is the SMILES notation for [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate?
The canonical SMILES for [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate is COC12C(=O)c3ccccc3C(=O)C1C(c1ccccc1)=C2c1ccc(OC(=O)OC(C)(C)C)c2ncccc12.
What is the InChIKey of [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate?
The InChIKey is GNUJEUMWYJVRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO6/c1-32(2,3)40-31(37)39-24-17-16-20(21-15-10-18-34-28(21)24)26-25(19-11-6-5-7-12-19)27-29(35)22-13-8-9-14-23(22)30(36)33(26,27)38-4/h5-18,27H,1-4H3.
What are the key properties of [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate?
[5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate has a molecular weight of 533.58 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2a-methoxy-3,8-dioxo-1-phenyl-8aH-cyclobuta[b]naphthalen-2-yl)quinolin-8-yl] tert-butyl carbonate is sourced from PubChem (CID 71515155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).