3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C32H35N7O2 — CID 1470734

About 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1470734) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1470734
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1
• InChI: InChI=1S/C32H35N7O2/c1-22-12-13-23(2)29-27(22)21-28(32(40)33-29)30(31-34-35-36-39(31)15-14-24-8-5-4-6-9-24)38-18-16-37(17-19-38)25-10-7-11-26(20-25)41-3/h4-13,20-21,30H,14-19H2,1-3H3,(H,33,40)/t30-/m1/s1
• InChIKey: MBZGLMCSLVPZJL-SSEXGKCCSA-N
• XLogP: 4.29
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1470734) is 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1.

What is the InChIKey of 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is MBZGLMCSLVPZJL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-22-12-13-23(2)29-27(22)21-28(32(40)33-29)30(31-34-35-36-39(31)15-14-24-8-5-4-6-9-24)38-18-16-37(17-19-38)25-10-7-11-26(20-25)41-3/h4-13,20-21,30H,14-19H2,1-3H3,(H,33,40)/t30-/m1/s1.

What are the key properties of 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 549.68 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1470734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).