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

C32H29ClN6O3 — CID 1471068

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

3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1471068) has the molecular formula C32H29ClN6O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-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-methoxy-1H-quinolin-2-one
• PubChem CID: 1471068
• Molecular Formula: C32H29ClN6O3
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.20
• IUPAC Name: 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccco3)Cc3ccccc3Cl)cc2c1
• InChI: InChI=1S/C32H29ClN6O3/c1-41-25-13-14-29-24(18-25)19-27(32(40)34-29)30(31-35-36-37-39(31)16-15-22-8-3-2-4-9-22)38(21-26-11-7-17-42-26)20-23-10-5-6-12-28(23)33/h2-14,17-19,30H,15-16,20-21H2,1H3,(H,34,40)/t30-/m1/s1
• InChIKey: BIKNZIXKZYOWFP-SSEXGKCCSA-N
• XLogP: 5.80
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxy-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-methoxy-1H-quinolin-2-one (CID 1471068) is 3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-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-methoxy-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-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccco3)Cc3ccccc3Cl)cc2c1.

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

The InChIKey is BIKNZIXKZYOWFP-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H29ClN6O3/c1-41-25-13-14-29-24(18-25)19-27(32(40)34-29)30(31-35-36-37-39(31)16-15-22-8-3-2-4-9-22)38(21-26-11-7-17-42-26)20-23-10-5-6-12-28(23)33/h2-14,17-19,30H,15-16,20-21H2,1H3,(H,34,40)/t30-/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-methoxy-1H-quinolin-2-one?

3-[(R)-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 581.08 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).