6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione

C25H27N3O5 — CID 3238612

IUPAC6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-21-15-19-20(16-22(21)33-2)26-25(31)28(24(19)30)12-6-9-23(29)27-13-10-18(11-14-27)17-7-4-3-5-8-17/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,26,31)
InChIKeyZQIHDLBVYOSJPI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.80
Rot. Bonds7

About 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione

6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione (PubChem CID 3238612) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione
PubChem CID3238612
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H27N3O5/c1-32-21-15-19-20(16-22(21)33-2)26-25(31)28(24(19)30)12-6-9-23(29)27-13-10-18(11-14-27)17-7-4-3-5-8-17/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,26,31)
InChIKeyZQIHDLBVYOSJPI-UHFFFAOYSA-N
XLogP2.80
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione (CID 3238612) is 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The InChIKey is ZQIHDLBVYOSJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-32-21-15-19-20(16-22(21)33-2)26-25(31)28(24(19)30)12-6-9-23(29)27-13-10-18(11-14-27)17-7-4-3-5-8-17/h3-5,7-8,10,15-16H,6,9,11-14H2,1-2H3,(H,26,31).
What are the key properties of 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione?
6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione has a molecular weight of 449.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3238612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).