3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C30H35N7O4 — CID 1148496

About 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1148496) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1148496
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1
• InChI: InChI=1S/C30H35N7O4/c1-2-20-5-7-25-22(14-20)16-24(30(38)31-25)28(29-32-33-34-37(29)18-23-4-3-13-39-23)36-11-9-35(10-12-36)17-21-6-8-26-27(15-21)41-19-40-26/h5-8,14-16,23,28H,2-4,9-13,17-19H2,1H3,(H,31,38)/t23-,28-/m0/s1
• InChIKey: QSHWORJVSDGIQP-FIPFOOKPSA-N
• XLogP: 2.89
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 1148496) is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1.

What is the InChIKey of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is QSHWORJVSDGIQP-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-2-20-5-7-25-22(14-20)16-24(30(38)31-25)28(29-32-33-34-37(29)18-23-4-3-13-39-23)36-11-9-35(10-12-36)17-21-6-8-26-27(15-21)41-19-40-26/h5-8,14-16,23,28H,2-4,9-13,17-19H2,1H3,(H,31,38)/t23-,28-/m0/s1.

What are the key properties of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 557.66 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).