3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one

C21H28N6O3 — CID 3187836

About 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3187836) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 3187836
• Molecular Formula: C21H28N6O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.22
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C21H28N6O3/c1-21(2,3)27-19(23-24-25-27)18(26-8-6-7-9-26)14-10-13-11-16(29-4)17(30-5)12-15(13)22-20(14)28/h10-12,18H,6-9H2,1-5H3,(H,22,28)
• InChIKey: HZIKSNXQJPNOFN-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3187836) is 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is HZIKSNXQJPNOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-21(2,3)27-19(23-24-25-27)18(26-8-6-7-9-26)14-10-13-11-16(29-4)17(30-5)12-15(13)22-20(14)28/h10-12,18H,6-9H2,1-5H3,(H,22,28).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 412.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).