3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C22H32N6O3 — CID 3203499

About 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3203499) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3203499
• Molecular Formula: C22H32N6O3
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.25
• IUPAC Name: 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: CCCC(c1nnnn1CCOC)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C22H32N6O3/c1-4-6-20(21-24-25-26-28(21)10-12-31-3)27(9-5-11-29)15-18-14-17-8-7-16(2)13-19(17)23-22(18)30/h7-8,13-14,20,29H,4-6,9-12,15H2,1-3H3,(H,23,30)
• InChIKey: JAJCZKVGILIGMS-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	2.20
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]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3203499) is 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCCC(c1nnnn1CCOC)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is JAJCZKVGILIGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-4-6-20(21-24-25-26-28(21)10-12-31-3)27(9-5-11-29)15-18-14-17-8-7-16(2)13-19(17)23-22(18)30/h7-8,13-14,20,29H,4-6,9-12,15H2,1-3H3,(H,23,30).

What are the key properties of 3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[[3-hydroxypropyl-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 428.54 g/mol, XLogP of 2.20, 12 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]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3203499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).