3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C33H31ClN6O2 — CID 98100840

About 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 98100840) has the molecular formula C33H31ClN6O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 98100840
• Molecular Formula: C33H31ClN6O2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.22
• IUPAC Name: 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccco3)Cc3ccccc3Cl)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C33H31ClN6O2/c1-22-17-26-19-28(33(41)35-30(26)18-23(22)2)31(32-36-37-38-40(32)15-14-24-9-4-3-5-10-24)39(21-27-12-8-16-42-27)20-25-11-6-7-13-29(25)34/h3-13,16-19,31H,14-15,20-21H2,1-2H3,(H,35,41)/t31-/m1/s1
• InChIKey: VMMXTULNWGMGNX-WJOKGBTCSA-N
• XLogP: 6.41
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 98100840) is 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccco3)Cc3ccccc3Cl)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is VMMXTULNWGMGNX-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31ClN6O2/c1-22-17-26-19-28(33(41)35-30(26)18-23(22)2)31(32-36-37-38-40(32)15-14-24-9-4-3-5-10-24)39(21-27-12-8-16-42-27)20-25-11-6-7-13-29(25)34/h3-13,16-19,31H,14-15,20-21H2,1-2H3,(H,35,41)/t31-/m1/s1.

What are the key properties of 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 579.10 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 98100840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).