3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C28H35N7O4 — CID 28608440

About 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 28608440) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 28608440
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1
• InChI: InChI=1S/C28H35N7O4/c1-18-6-7-19(2)23(14-18)33-8-10-34(11-9-33)26(27-30-31-32-35(27)12-13-37-3)21-15-20-16-24(38-4)25(39-5)17-22(20)29-28(21)36/h6-7,14-17,26H,8-13H2,1-5H3,(H,29,36)/t26-/m1/s1
• InChIKey: GZSKRRLEOQXCSY-AREMUKBSSA-N
• XLogP: 2.71
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 28608440) is 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1.

What is the InChIKey of 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is GZSKRRLEOQXCSY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-18-6-7-19(2)23(14-18)33-8-10-34(11-9-33)26(27-30-31-32-35(27)12-13-37-3)21-15-20-16-24(38-4)25(39-5)17-22(20)29-28(21)36/h6-7,14-17,26H,8-13H2,1-5H3,(H,29,36)/t26-/m1/s1.

What are the key properties of 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 533.63 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 28608440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).