tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C24H23NO4 — CID 154697552

IUPACtert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C24H23NO4/c1-24(2,3)29-23(28)25-13-11-15(12-14-25)16-9-6-10-19-20(16)22(27)18-8-5-4-7-17(18)21(19)26/h4-11H,12-14H2,1-3H3
InChIKeyWAAULLSROCPWBM-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154697552) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154697552
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nametert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C24H23NO4/c1-24(2,3)29-23(28)25-13-11-15(12-14-25)16-9-6-10-19-20(16)22(27)18-8-5-4-7-17(18)21(19)26/h4-11H,12-14H2,1-3H3
InChIKeyWAAULLSROCPWBM-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154697552) is tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WAAULLSROCPWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-24(2,3)29-23(28)25-13-11-15(12-14-25)16-9-6-10-19-20(16)22(27)18-8-5-4-7-17(18)21(19)26/h4-11H,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).