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

C29H30N6O3 — CID 28607075

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 28607075) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 28607075
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c12
• InChI: InChI=1S/C29H30N6O3/c1-20-8-5-11-22-16-25(29(36)30-26(20)22)27(28-31-32-33-35(28)19-24-13-7-15-38-24)34(18-23-12-6-14-37-23)17-21-9-3-2-4-10-21/h2-6,8-12,14,16,24,27H,7,13,15,17-19H2,1H3,(H,30,36)/t24-,27+/m0/s1
• InChIKey: VVKBMNDESXPXTF-RPLLCQBOSA-N
• XLogP: 4.39
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 28607075) is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c12.

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

The InChIKey is VVKBMNDESXPXTF-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-20-8-5-11-22-16-25(29(36)30-26(20)22)27(28-31-32-33-35(28)19-24-13-7-15-38-24)34(18-23-12-6-14-37-23)17-21-9-3-2-4-10-21/h2-6,8-12,14,16,24,27H,7,13,15,17-19H2,1H3,(H,30,36)/t24-,27+/m0/s1.

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 510.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28607075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).