3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H35N7O2 — CID 1145252

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145252) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145252
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1
• InChI: InChI=1S/C29H35N7O2/c1-19-12-13-21-18-23(29(37)30-26(21)20(19)2)27(28-31-32-33-36(28)22-8-4-5-9-22)35-16-14-34(15-17-35)24-10-6-7-11-25(24)38-3/h6-7,10-13,18,22,27H,4-5,8-9,14-17H2,1-3H3,(H,30,37)/t27-/m1/s1
• InChIKey: WCLHULPUXNUIMK-HHHXNRCGSA-N
• XLogP: 4.17
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145252) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccccc1N1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCC2)CC1.

What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is WCLHULPUXNUIMK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19-12-13-21-18-23(29(37)30-26(21)20(19)2)27(28-31-32-33-36(28)22-8-4-5-9-22)35-16-14-34(15-17-35)24-10-6-7-11-25(24)38-3/h6-7,10-13,18,22,27H,4-5,8-9,14-17H2,1-3H3,(H,30,37)/t27-/m1/s1.

What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 513.65 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).