3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C29H31ClN6O2 — CID 3149968

About 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3149968) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3149968
• Molecular Formula: C29H31ClN6O2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(Cl)cc1)Cc1ccco1
• InChI: InChI=1S/C29H31ClN6O2/c1-5-29(3,4)36-27(32-33-34-36)26(24-16-21-15-19(2)8-13-25(21)31-28(24)37)35(18-23-7-6-14-38-23)17-20-9-11-22(30)12-10-20/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)
• InChIKey: CKPFQMUHHBFPQL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3149968) is 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccc(Cl)cc1)Cc1ccco1.

What is the InChIKey of 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is CKPFQMUHHBFPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-5-29(3,4)36-27(32-33-34-36)26(24-16-21-15-19(2)8-13-25(21)31-28(24)37)35(18-23-7-6-14-38-23)17-20-9-11-22(30)12-10-20/h6-16,26H,5,17-18H2,1-4H3,(H,31,37).

What are the key properties of 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 531.06 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3149968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).