3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C28H34N8O3 — CID 3150463

About 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3150463) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 3150463
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccncc4)CC3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C28H34N8O3/c1-38-24-16-20-15-22(28(37)30-23(20)17-25(24)39-2)26(27-31-32-33-36(27)21-5-3-4-6-21)35-13-11-34(12-14-35)18-19-7-9-29-10-8-19/h7-10,15-17,21,26H,3-6,11-14,18H2,1-2H3,(H,30,37)
• InChIKey: YUAYPZUSMUMOOU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3150463) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccncc4)CC3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is YUAYPZUSMUMOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-38-24-16-20-15-22(28(37)30-23(20)17-25(24)39-2)26(27-31-32-33-36(27)21-5-3-4-6-21)35-13-11-34(12-14-35)18-19-7-9-29-10-8-19/h7-10,15-17,21,26H,3-6,11-14,18H2,1-2H3,(H,30,37).

What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 530.63 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).