3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione

C27H26N4O4 — CID 3236420

IUPAC3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIInChI=1S/C27H26N4O4/c1-35-22-12-10-20(11-13-22)29-14-16-30(17-15-29)25(32)18-19-6-8-21(9-7-19)31-26(33)23-4-2-3-5-24(23)28-27(31)34/h2-13H,14-18H2,1H3,(H,28,34)
InChIKeyNYNNDZSAEYIPDR-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.58
Rot. Bonds5

About 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione

3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione (PubChem CID 3236420) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione
PubChem CID3236420
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIInChI=1S/C27H26N4O4/c1-35-22-12-10-20(11-13-22)29-14-16-30(17-15-29)25(32)18-19-6-8-21(9-7-19)31-26(33)23-4-2-3-5-24(23)28-27(31)34/h2-13H,14-18H2,1H3,(H,28,34)
InChIKeyNYNNDZSAEYIPDR-UHFFFAOYSA-N
XLogP2.58
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione (CID 3236420) is 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione is COc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is NYNNDZSAEYIPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-35-22-12-10-20(11-13-22)29-14-16-30(17-15-29)25(32)18-19-6-8-21(9-7-19)31-26(33)23-4-2-3-5-24(23)28-27(31)34/h2-13H,14-18H2,1H3,(H,28,34).
What are the key properties of 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione?
3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 470.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3236420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).