3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C29H30N6O2 — CID 22298704

About 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 22298704) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 22298704
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(C(NC(Cc3ccccc3)c3ccco3)c3nnnn3C3CCCC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H30N6O2/c1-19-13-14-21-18-23(29(36)31-24(21)16-19)27(28-32-33-34-35(28)22-10-5-6-11-22)30-25(26-12-7-15-37-26)17-20-8-3-2-4-9-20/h2-4,7-9,12-16,18,22,25,27,30H,5-6,10-11,17H2,1H3,(H,31,36)
• InChIKey: MYFMDHDJMPJRFS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 22298704) is 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(NC(Cc3ccccc3)c3ccco3)c3nnnn3C3CCCC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is MYFMDHDJMPJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-19-13-14-21-18-23(29(36)31-24(21)16-19)27(28-32-33-34-35(28)22-10-5-6-11-22)30-25(26-12-7-15-37-26)17-20-8-3-2-4-9-20/h2-4,7-9,12-16,18,22,25,27,30H,5-6,10-11,17H2,1H3,(H,31,36).

What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 494.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclopentyltetrazol-5-yl)-[[1-(furan-2-yl)-2-phenylethyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 22298704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).