3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one

C24H24N6O3 — CID 1431875

About 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1431875) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1431875
• Molecular Formula: C24H24N6O3
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.19
• IUPAC Name: 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(=O)[nH]c12
• InChI: InChI=1S/C24H24N6O3/c1-15-5-4-6-17-12-18(24(31)25-21(15)17)22(29-9-2-3-10-29)23-26-27-28-30(23)13-16-7-8-19-20(11-16)33-14-32-19/h4-8,11-12,22H,2-3,9-10,13-14H2,1H3,(H,25,31)/t22-/m0/s1
• InChIKey: RYCAEYBFASCZEV-QFIPXVFZSA-N
• XLogP: 2.79
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one (CID 1431875) is 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)c(=O)[nH]c12.

What is the InChIKey of 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is RYCAEYBFASCZEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-15-5-4-6-17-12-18(24(31)25-21(15)17)22(29-9-2-3-10-29)23-26-27-28-30(23)13-16-7-8-19-20(11-16)33-14-32-19/h4-8,11-12,22H,2-3,9-10,13-14H2,1H3,(H,25,31)/t22-/m0/s1.

What are the key properties of 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 444.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1431875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).