3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C28H29ClN6O2 — CID 40612000

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 40612000) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 40612000
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3ccccc3Cl)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H29ClN6O2/c1-18-11-12-19-15-22(27(36)30-24(19)14-18)25(26-31-32-33-35(26)28(2,3)4)34(17-21-9-7-13-37-21)16-20-8-5-6-10-23(20)29/h5-15,25H,16-17H2,1-4H3,(H,30,36)/t25-/m0/s1
• InChIKey: NUJPEQIIZILQQK-VWLOTQADSA-N
• XLogP: 5.62
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 40612000) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3ccccc3Cl)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is NUJPEQIIZILQQK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-18-11-12-19-15-22(27(36)30-24(19)14-18)25(26-31-32-33-35(26)28(2,3)4)34(17-21-9-7-13-37-21)16-20-8-5-6-10-23(20)29/h5-15,25H,16-17H2,1-4H3,(H,30,36)/t25-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 517.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 40612000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).