3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C28H29ClN6O3 — CID 1442544

About 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1442544) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 1442544
• Molecular Formula: C28H29ClN6O3
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.20
• IUPAC Name: 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)C)N(Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C28H29ClN6O3/c1-4-37-22-11-12-25-20(14-22)15-24(28(36)30-25)26(27-31-32-33-35(27)18(2)3)34(17-23-6-5-13-38-23)16-19-7-9-21(29)10-8-19/h5-15,18,26H,4,16-17H2,1-3H3,(H,30,36)/t26-/m0/s1
• InChIKey: QNPROLIUAYNPDO-SANMLTNESA-N
• XLogP: 5.53
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 1442544) is 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)C)N(Cc3ccc(Cl)cc3)Cc3ccco3)cc2c1.

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

The InChIKey is QNPROLIUAYNPDO-SANMLTNESA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-4-37-22-11-12-25-20(14-22)15-24(28(36)30-25)26(27-31-32-33-35(27)18(2)3)34(17-23-6-5-13-38-23)16-19-7-9-21(29)10-8-19/h5-15,18,26H,4,16-17H2,1-3H3,(H,30,36)/t26-/m0/s1.

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

3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 533.03 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-(1-propan-2-yltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1442544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).