1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one

C20H28N6O2 — CID 45204167

About 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one

1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 45204167) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one
• PubChem CID: 45204167
• Molecular Formula: C20H28N6O2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.23
• IUPAC Name: 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one
• SMILES: COc1cccc(CN2CCCC3(CCN(C(=O)CCn4cnnn4)C3)C2)c1
• InChI: InChI=1S/C20H28N6O2/c1-28-18-5-2-4-17(12-18)13-24-9-3-7-20(14-24)8-11-25(15-20)19(27)6-10-26-16-21-22-23-26/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: FNYRAVZKWNOCMD-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one?

The IUPAC name of 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one (CID 45204167) is 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one is COc1cccc(CN2CCCC3(CCN(C(=O)CCn4cnnn4)C3)C2)c1.

What is the InChIKey of 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one?

The InChIKey is FNYRAVZKWNOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-28-18-5-2-4-17(12-18)13-24-9-3-7-20(14-24)8-11-25(15-20)19(27)6-10-26-16-21-22-23-26/h2,4-5,12,16H,3,6-11,13-15H2,1H3.

What are the key properties of 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one?

1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 384.48 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 45204167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).