3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C25H30N6O3 — CID 3200354

About 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3200354) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3200354
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2CN(CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
• InChI: InChI=1S/C25H30N6O3/c1-17-11-18(2)24-20(12-17)13-21(25(33)26-24)15-30(9-4-10-32)16-23-27-28-29-31(23)14-19-5-7-22(34-3)8-6-19/h5-8,11-13,32H,4,9-10,14-16H2,1-3H3,(H,26,33)
• InChIKey: WISXLVSBRAAKMB-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3200354) is 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1.

What is the InChIKey of 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is WISXLVSBRAAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-17-11-18(2)24-20(12-17)13-21(25(33)26-24)15-30(9-4-10-32)16-23-27-28-29-31(23)14-19-5-7-22(34-3)8-6-19/h5-8,11-13,32H,4,9-10,14-16H2,1-3H3,(H,26,33).

What are the key properties of 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 462.55 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-hydroxypropyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3200354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).