3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C32H45N3O2 — CID 175865770

About 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 175865770) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
• PubChem CID: 175865770
• Molecular Formula: C32H45N3O2
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.35
• IUPAC Name: 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
• SMILES: COc1ccc(CN2CCN(C3CCC34CCNCC4)C(c3ccccc3C(C)C)C2)cc1OC1CC1
• InChI: InChI=1S/C32H45N3O2/c1-23(2)26-6-4-5-7-27(26)28-22-34(18-19-35(28)31-12-13-32(31)14-16-33-17-15-32)21-24-8-11-29(36-3)30(20-24)37-25-9-10-25/h4-8,11,20,23,25,28,31,33H,9-10,12-19,21-22H2,1-3H3
• InChIKey: UPIOVXNEKKSRPW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The IUPAC name of 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 175865770) is 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

What is the SMILES notation for 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The canonical SMILES for 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1ccc(CN2CCN(C3CCC34CCNCC4)C(c3ccccc3C(C)C)C2)cc1OC1CC1.

What is the InChIKey of 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The InChIKey is UPIOVXNEKKSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-23(2)26-6-4-5-7-27(26)28-22-34(18-19-35(28)31-12-13-32(31)14-16-33-17-15-32)21-24-8-11-29(36-3)30(20-24)37-25-9-10-25/h4-8,11,20,23,25,28,31,33H,9-10,12-19,21-22H2,1-3H3.

What are the key properties of 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 503.73 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 175865770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).