3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C29H31N7O3 — CID 40591706

About 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 40591706) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40591706
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C29H31N7O3/c1-19-12-20(2)26-22(13-19)14-25(29(37)31-26)27(28-32-33-34-36(28)18-24-8-5-11-39-24)35(17-23-7-4-10-38-23)16-21-6-3-9-30-15-21/h3-4,6-7,9-10,12-15,24,27H,5,8,11,16-18H2,1-2H3,(H,31,37)/t24-,27+/m0/s1
• InChIKey: KSNJLNGDHILRII-RPLLCQBOSA-N
• XLogP: 4.09
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 40591706) is 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3cccnc3)Cc3ccco3)cc2c1.

What is the InChIKey of 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is KSNJLNGDHILRII-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-19-12-20(2)26-22(13-19)14-25(29(37)31-26)27(28-32-33-34-36(28)18-24-8-5-11-39-24)35(17-23-7-4-10-38-23)16-21-6-3-9-30-15-21/h3-4,6-7,9-10,12-15,24,27H,5,8,11,16-18H2,1-2H3,(H,31,37)/t24-,27+/m0/s1.

What are the key properties of 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 525.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40591706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).