1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione

C21H22ClN3O5 — CID 108810761

About 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione

1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 108810761) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
• PubChem CID: 108810761
• Molecular Formula: C21H22ClN3O5
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.12
• IUPAC Name: 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
• SMILES: Cc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)CCn3ccc(=O)[nH]c3=O)CC1)O2
• InChI: InChI=1S/C21H22ClN3O5/c1-13-10-17-14(11-15(13)22)16(26)12-21(30-17)4-8-24(9-5-21)19(28)3-7-25-6-2-18(27)23-20(25)29/h2,6,10-11H,3-5,7-9,12H2,1H3,(H,23,27,29)
• InChIKey: NWLOASBWFBTIHT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione (CID 108810761) is 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione is Cc1cc2c(cc1Cl)C(=O)CC1(CCN(C(=O)CCn3ccc(=O)[nH]c3=O)CC1)O2.

What is the InChIKey of 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione?

The InChIKey is NWLOASBWFBTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-13-10-17-14(11-15(13)22)16(26)12-21(30-17)4-8-24(9-5-21)19(28)3-7-25-6-2-18(27)23-20(25)29/h2,6,10-11H,3-5,7-9,12H2,1H3,(H,23,27,29).

What are the key properties of 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione?

1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 431.88 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 108810761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).