3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C27H31ClN6O3 — CID 3862327

About 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3862327) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3862327
• Molecular Formula: C27H31ClN6O3
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)CC1CCCO1
• InChI: InChI=1S/C27H31ClN6O3/c1-18-5-8-20-15-23(27(35)29-24(20)14-18)25(26-30-31-32-34(26)11-13-36-2)33(17-22-4-3-12-37-22)16-19-6-9-21(28)10-7-19/h5-10,14-15,22,25H,3-4,11-13,16-17H2,1-2H3,(H,29,35)
• InChIKey: HBPDBYMBXGDLEX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3862327) is 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)CC1CCCO1.

What is the InChIKey of 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is HBPDBYMBXGDLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-18-5-8-20-15-23(27(35)29-24(20)14-18)25(26-30-31-32-34(26)11-13-36-2)33(17-22-4-3-12-37-22)16-19-6-9-21(28)10-7-19/h5-10,14-15,22,25H,3-4,11-13,16-17H2,1-2H3,(H,29,35).

What are the key properties of 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 523.04 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3862327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).