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

C29H31ClN6O2 — CID 3150055

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

3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3150055) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3150055
• Molecular Formula: C29H31ClN6O2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C29H31ClN6O2/c1-5-19-10-13-25-21(15-19)16-24(28(37)31-25)26(27-32-33-34-36(27)29(2,3)4)35(18-23-7-6-14-38-23)17-20-8-11-22(30)12-9-20/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)
• InChIKey: XJTFAWCHENDUAP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 3150055) is 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1.

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

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

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

3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 531.06 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).