11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C30H31ClN2O5 — CID 71779804

About 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 71779804) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

• Compound Name: 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• PubChem CID: 71779804
• Molecular Formula: C30H31ClN2O5
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• SMILES: COc1ccc(-c2coc3c(C)c(OCCN4CC5CC(C4)c4cccc(=O)n4C5)ccc3c2=O)cc1.Cl
• InChI: InChI=1S/C30H30N2O5.ClH/c1-19-27(11-10-24-29(34)25(18-37-30(19)24)21-6-8-23(35-2)9-7-21)36-13-12-31-15-20-14-22(17-31)26-4-3-5-28(33)32(26)16-20;/h3-11,18,20,22H,12-17H2,1-2H3;1H
• InChIKey: JXNRLMSZIXHJKG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 73.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The IUPAC name of 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 71779804) is 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

What is the SMILES notation for 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The canonical SMILES for 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is COc1ccc(-c2coc3c(C)c(OCCN4CC5CC(C4)c4cccc(=O)n4C5)ccc3c2=O)cc1.Cl.

What is the InChIKey of 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The InChIKey is JXNRLMSZIXHJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5.ClH/c1-19-27(11-10-24-29(34)25(18-37-30(19)24)21-6-8-23(35-2)9-7-21)36-13-12-31-15-20-14-22(17-31)26-4-3-5-28(33)32(26)16-20;/h3-11,18,20,22H,12-17H2,1-2H3;1H.

What are the key properties of 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 535.04 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-7-yl]oxyethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 71779804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).