3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione

C29H30N4O5 — CID 3493586

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C29H30N4O5/c1-37-25-11-8-20(18-26(25)38-2)12-13-33-28(35)23-10-9-21(19-24(23)30-29(33)36)27(34)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3,(H,30,36)
InChIKeyKOXZIHIPXWTBIG-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (PubChem CID 3493586) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
PubChem CID3493586
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C29H30N4O5/c1-37-25-11-8-20(18-26(25)38-2)12-13-33-28(35)23-10-9-21(19-24(23)30-29(33)36)27(34)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3,(H,30,36)
InChIKeyKOXZIHIPXWTBIG-UHFFFAOYSA-N
XLogP2.91
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (CID 3493586) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The InChIKey is KOXZIHIPXWTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-37-25-11-8-20(18-26(25)38-2)12-13-33-28(35)23-10-9-21(19-24(23)30-29(33)36)27(34)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-11,18-19H,12-17H2,1-2H3,(H,30,36).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione has a molecular weight of 514.58 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3493586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).