6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione

C26H32N4O5 — CID 3235816

IUPAC6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C26H32N4O5/c1-34-22-17-20-21(18-23(22)35-2)27-26(33)30(25(20)32)12-8-4-7-11-24(31)29-15-13-28(14-16-29)19-9-5-3-6-10-19/h3,5-6,9-10,17-18H,4,7-8,11-16H2,1-2H3,(H,27,33)
InChIKeyHKVFTHWHLWYRAU-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.62
Rot. Bonds9

About 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione

6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione (PubChem CID 3235816) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione
PubChem CID3235816
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C26H32N4O5/c1-34-22-17-20-21(18-23(22)35-2)27-26(33)30(25(20)32)12-8-4-7-11-24(31)29-15-13-28(14-16-29)19-9-5-3-6-10-19/h3,5-6,9-10,17-18H,4,7-8,11-16H2,1-2H3,(H,27,33)
InChIKeyHKVFTHWHLWYRAU-UHFFFAOYSA-N
XLogP2.62
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione (CID 3235816) is 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione?
The InChIKey is HKVFTHWHLWYRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-34-22-17-20-21(18-23(22)35-2)27-26(33)30(25(20)32)12-8-4-7-11-24(31)29-15-13-28(14-16-29)19-9-5-3-6-10-19/h3,5-6,9-10,17-18H,4,7-8,11-16H2,1-2H3,(H,27,33).
What are the key properties of 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione?
6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione has a molecular weight of 480.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3235816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).