3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C29H35ClN6O3 — CID 124899694

About 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 124899694) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 124899694
• Molecular Formula: C29H35ClN6O3
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.25
• IUPAC Name: 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1
• InChI: InChI=1S/C29H35ClN6O3/c1-4-38-23-11-12-26-21(15-23)14-22(29(37)31-26)17-35(16-20-8-5-6-10-25(20)30)27(19(2)3)28-32-33-34-36(28)18-24-9-7-13-39-24/h5-6,8,10-12,14-15,19,24,27H,4,7,9,13,16-18H2,1-3H3,(H,31,37)/t24-,27+/m1/s1
• InChIKey: XAXIRKQGRJBBEX-SQHAQQRYSA-N
• XLogP: 5.15
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 124899694) is 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1.

What is the InChIKey of 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is XAXIRKQGRJBBEX-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-4-38-23-11-12-26-21(15-23)14-22(29(37)31-26)17-35(16-20-8-5-6-10-25(20)30)27(19(2)3)28-32-33-34-36(28)18-24-9-7-13-39-24/h5-6,8,10-12,14-15,19,24,27H,4,7,9,13,16-18H2,1-3H3,(H,31,37)/t24-,27+/m1/s1.

What are the key properties of 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 551.09 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-chlorophenyl)methyl-[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 124899694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).