3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one

C26H28N6O3 — CID 1431923

About 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1431923) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1431923
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1
• InChI: InChI=1S/C26H28N6O3/c1-16-10-17(2)23-19(11-16)13-20(26(33)27-23)24(31-8-4-3-5-9-31)25-28-29-30-32(25)14-18-6-7-21-22(12-18)35-15-34-21/h6-7,10-13,24H,3-5,8-9,14-15H2,1-2H3,(H,27,33)/t24-/m1/s1
• InChIKey: FSTLRVANTTWOJW-XMMPIXPASA-N
• XLogP: 3.48
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1431923) is 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCCC3)cc2c1.

What is the InChIKey of 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is FSTLRVANTTWOJW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-10-17(2)23-19(11-16)13-20(26(33)27-23)24(31-8-4-3-5-9-31)25-28-29-30-32(25)14-18-6-7-21-22(12-18)35-15-34-21/h6-7,10-13,24H,3-5,8-9,14-15H2,1-2H3,(H,27,33)/t24-/m1/s1.

What are the key properties of 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 472.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1431923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).