2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione

C24H23N5O4 — CID 11751173

IUPAC2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione
SMILESCOc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H23N5O4/c1-32-20-11-16-17(12-21(20)33-2)26-24(27-23(16)25)29-9-7-28(8-10-29)18-13-19(30)14-5-3-4-6-15(14)22(18)31/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26,27)
InChIKeyWDWPULBPXBZDDC-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.31
Rot. Bonds4

About 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione (PubChem CID 11751173) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione
PubChem CID11751173
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione
SMILESCOc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H23N5O4/c1-32-20-11-16-17(12-21(20)33-2)26-24(27-23(16)25)29-9-7-28(8-10-29)18-13-19(30)14-5-3-4-6-15(14)22(18)31/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26,27)
InChIKeyWDWPULBPXBZDDC-UHFFFAOYSA-N
XLogP2.31
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione (CID 11751173) is 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione is COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is WDWPULBPXBZDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-32-20-11-16-17(12-21(20)33-2)26-24(27-23(16)25)29-9-7-28(8-10-29)18-13-19(30)14-5-3-4-6-15(14)22(18)31/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione?
2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 445.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 11751173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).