N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

C30H21N3O4 — CID 1011037

IUPACN-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN1C(=O)c2ccccc2N[C@@H]1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H21N3O4/c34-29(20-13-14-25-26(16-20)37-17-36-25)32-33-28(31-24-12-6-5-11-23(24)30(33)35)27-21-9-3-1-7-18(21)15-19-8-2-4-10-22(19)27/h1-16,28,31H,17H2,(H,32,34)/t28-/m0/s1
InChIKeyFBTUROOZKKRBIG-NDEPHWFRSA-N
MW487.52 g/mol
LogP5.63
Rot. Bonds3

About N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1011037) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1011037
Molecular FormulaC30H21N3O4
Molecular Weight487.52 g/mol
Exact Mass487.15
IUPAC NameN-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN1C(=O)c2ccccc2N[C@@H]1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H21N3O4/c34-29(20-13-14-25-26(16-20)37-17-36-25)32-33-28(31-24-12-6-5-11-23(24)30(33)35)27-21-9-3-1-7-18(21)15-19-8-2-4-10-22(19)27/h1-16,28,31H,17H2,(H,32,34)/t28-/m0/s1
InChIKeyFBTUROOZKKRBIG-NDEPHWFRSA-N
XLogP5.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 1011037) is N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(NN1C(=O)c2ccccc2N[C@@H]1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FBTUROOZKKRBIG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H21N3O4/c34-29(20-13-14-25-26(16-20)37-17-36-25)32-33-28(31-24-12-6-5-11-23(24)30(33)35)27-21-9-3-1-7-18(21)15-19-8-2-4-10-22(19)27/h1-16,28,31H,17H2,(H,32,34)/t28-/m0/s1.
What are the key properties of N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-anthracen-9-yl-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1011037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).