3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C30H37N7O2 — CID 1159130

About 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159130) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159130
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C30H37N7O2/c1-19-15-21(3)24-17-25(30(38)31-26(24)16-19)28(29-32-33-34-37(29)18-23-8-6-14-39-23)36-12-10-35(11-13-36)27-9-5-7-20(2)22(27)4/h5,7,9,15-17,23,28H,6,8,10-14,18H2,1-4H3,(H,31,38)/t23-,28+/m0/s1
• InChIKey: MQDGFHGSIKLMML-NEKDWFFYSA-N
• XLogP: 3.84
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1159130) is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is MQDGFHGSIKLMML-NEKDWFFYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-19-15-21(3)24-17-25(30(38)31-26(24)16-19)28(29-32-33-34-37(29)18-23-8-6-14-39-23)36-12-10-35(11-13-36)27-9-5-7-20(2)22(27)4/h5,7,9,15-17,23,28H,6,8,10-14,18H2,1-4H3,(H,31,38)/t23-,28+/m0/s1.

What are the key properties of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).