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

C28H29N5O5 — CID 3508338

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C28H29N5O5/c1-37-23-9-6-19(17-24(23)38-2)10-12-33-27(35)21-8-7-20(18-22(21)30-28(33)36)26(34)32-15-13-31(14-16-32)25-5-3-4-11-29-25/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,36)
InChIKeyVLBDYKQXPJZPNL-UHFFFAOYSA-N
MW515.57 g/mol
LogP2.31
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (PubChem CID 3508338) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
PubChem CID3508338
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
SMILESCOc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C28H29N5O5/c1-37-23-9-6-19(17-24(23)38-2)10-12-33-27(35)21-8-7-20(18-22(21)30-28(33)36)26(34)32-15-13-31(14-16-32)25-5-3-4-11-29-25/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,36)
InChIKeyVLBDYKQXPJZPNL-UHFFFAOYSA-N
XLogP2.31
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione (CID 3508338) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is COc1ccc(CCn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
The InChIKey is VLBDYKQXPJZPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-37-23-9-6-19(17-24(23)38-2)10-12-33-27(35)21-8-7-20(18-22(21)30-28(33)36)26(34)32-15-13-31(14-16-32)25-5-3-4-11-29-25/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,36).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione has a molecular weight of 515.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3508338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).