3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C21H30N6O3 — CID 3213043

About 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3213043) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3213043
• Molecular Formula: C21H30N6O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.24
• IUPAC Name: 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1CCOC)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H30N6O3/c1-4-19(20-23-24-25-27(20)9-11-30-3)26(8-5-10-28)14-17-13-16-12-15(2)6-7-18(16)22-21(17)29/h6-7,12-13,19,28H,4-5,8-11,14H2,1-3H3,(H,22,29)
• InChIKey: OPZSTKBUWAGAEN-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3213043) is 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1CCOC)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O.

What is the InChIKey of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is OPZSTKBUWAGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-4-19(20-23-24-25-27(20)9-11-30-3)26(8-5-10-28)14-17-13-16-12-15(2)6-7-18(16)22-21(17)29/h6-7,12-13,19,28H,4-5,8-11,14H2,1-3H3,(H,22,29).

What are the key properties of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 414.51 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3213043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).