7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H28N6O4S — CID 3150518

About 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3150518) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3150518
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cccs1)OCO3
• InChI: InChI=1S/C28H28N6O4S/c35-28-22(12-18-13-24-25(38-17-37-24)14-23(18)29-28)26(27-30-31-32-34(27)19-6-2-1-3-7-19)33(15-20-8-4-10-36-20)16-21-9-5-11-39-21/h4-5,8-14,19,26H,1-3,6-7,15-17H2,(H,29,35)
• InChIKey: YHCIVFCRDXSSBC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3150518) is 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cccs1)OCO3.

What is the InChIKey of 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is YHCIVFCRDXSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c35-28-22(12-18-13-24-25(38-17-37-24)14-23(18)29-28)26(27-30-31-32-34(27)19-6-2-1-3-7-19)33(15-20-8-4-10-36-20)16-21-9-5-11-39-21/h4-5,8-14,19,26H,1-3,6-7,15-17H2,(H,29,35).

What are the key properties of 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 544.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3150518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).