6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione

C26H32N4O6 — CID 74531825

IUPAC6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
SMILESCOC1=CC2=NC(=O)N(CCCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)C(=O)C2C=C1OC
InChIInChI=1S/C26H32N4O6/c1-34-19-9-7-18(8-10-19)28-12-14-29(15-13-28)24(31)6-4-5-11-30-25(32)20-16-22(35-2)23(36-3)17-21(20)27-26(30)33/h7-10,16-17,20H,4-6,11-15H2,1-3H3
InChIKeyBKRWNOASUHTZCS-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.61
Rot. Bonds9

About 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione

6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione (PubChem CID 74531825) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
PubChem CID74531825
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
SMILESCOC1=CC2=NC(=O)N(CCCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)C(=O)C2C=C1OC
InChIInChI=1S/C26H32N4O6/c1-34-19-9-7-18(8-10-19)28-12-14-29(15-13-28)24(31)6-4-5-11-30-25(32)20-16-22(35-2)23(36-3)17-21(20)27-26(30)33/h7-10,16-17,20H,4-6,11-15H2,1-3H3
InChIKeyBKRWNOASUHTZCS-UHFFFAOYSA-N
XLogP2.61
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 75196755
1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018165
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
7-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 73217341
3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78260907
3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78356622
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78348062
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78253290
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688472
3-(dipropylamino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033107

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione (CID 74531825) is 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione is COC1=CC2=NC(=O)N(CCCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)C(=O)C2C=C1OC.
What is the InChIKey of 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione?
The InChIKey is BKRWNOASUHTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-34-19-9-7-18(8-10-19)28-12-14-29(15-13-28)24(31)6-4-5-11-30-25(32)20-16-22(35-2)23(36-3)17-21(20)27-26(30)33/h7-10,16-17,20H,4-6,11-15H2,1-3H3.
What are the key properties of 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione?
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione has a molecular weight of 496.56 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 74531825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).