6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one

C27H36N6O3 — CID 1438807

About 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one

6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 1438807) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
• PubChem CID: 1438807
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
• SMILES: CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C27H36N6O3/c1-6-10-24(25-29-30-31-33(25)27(4,5)7-2)32(18-22-11-9-14-36-22)17-20-15-19-16-21(35-8-3)12-13-23(19)28-26(20)34/h9,11-16,24H,6-8,10,17-18H2,1-5H3,(H,28,34)/t24-/m1/s1
• InChIKey: YXSLTFKIMQQQHI-XMMPIXPASA-N
• XLogP: 5.20
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one (CID 1438807) is 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one is CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O.

What is the InChIKey of 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?

The InChIKey is YXSLTFKIMQQQHI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N6O3/c1-6-10-24(25-29-30-31-33(25)27(4,5)7-2)32(18-22-11-9-14-36-22)17-20-15-19-16-21(35-8-3)12-13-23(19)28-26(20)34/h9,11-16,24H,6-8,10,17-18H2,1-5H3,(H,28,34)/t24-/m1/s1.

What are the key properties of 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?

6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 492.62 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-[[furan-2-ylmethyl-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1438807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).