6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C29H33N7O2 — CID 40586928

About 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 40586928) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 40586928
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N(Cc3cccnc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C29H33N7O2/c1-5-20-11-12-25-22(15-20)16-24(28(37)31-25)26(27-32-33-34-36(27)29(3,4)6-2)35(19-23-10-8-14-38-23)18-21-9-7-13-30-17-21/h7-17,26H,5-6,18-19H2,1-4H3,(H,31,37)/t26-/m0/s1
• InChIKey: OLXNPKPZXZBEFM-SANMLTNESA-N
• XLogP: 5.00
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 40586928) is 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

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

The canonical SMILES for 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N(Cc3cccnc3)Cc3ccco3)cc2c1.

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

The InChIKey is OLXNPKPZXZBEFM-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N7O2/c1-5-20-11-12-25-22(15-20)16-24(28(37)31-25)26(27-32-33-34-36(27)29(3,4)6-2)35(19-23-10-8-14-38-23)18-21-9-7-13-30-17-21/h7-17,26H,5-6,18-19H2,1-4H3,(H,31,37)/t26-/m0/s1.

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

6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 511.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 40586928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).