3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H34N6O3 — CID 124898525

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 124898525) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 124898525
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1
• InChI: InChI=1S/C28H34N6O3/c1-18-13-19(2)25-20(14-18)15-24(28(35)29-25)26(27-30-31-32-34(27)21-7-3-4-8-21)33(16-22-9-5-11-36-22)17-23-10-6-12-37-23/h5,9,11,13-15,21,23,26H,3-4,6-8,10,12,16-17H2,1-2H3,(H,29,35)/t23-,26-/m1/s1
• InChIKey: UFRVHDOIQMLIMR-ZEQKJWHPSA-N
• XLogP: 4.61
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 124898525) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1.

What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is UFRVHDOIQMLIMR-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-18-13-19(2)25-20(14-18)15-24(28(35)29-25)26(27-30-31-32-34(27)21-7-3-4-8-21)33(16-22-9-5-11-36-22)17-23-10-6-12-37-23/h5,9,11,13-15,21,23,26H,3-4,6-8,10,12,16-17H2,1-2H3,(H,29,35)/t23-,26-/m1/s1.

What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 502.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 124898525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).