5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one

C35H39N5O2 — CID 135123739

About 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one

5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123739) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one
• PubChem CID: 135123739
• Molecular Formula: C35H39N5O2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.31
• IUPAC Name: 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4Cc4ccccc4)cc(NC4CCN(C)CC4)c32)cc1
• InChI: InChI=1S/C35H39N5O2/c1-38-19-14-28(15-20-38)37-31-22-27(32-13-18-36-40(32)24-25-7-4-3-5-8-25)21-30-33(31)39(34(41)35(30)16-6-17-35)23-26-9-11-29(42-2)12-10-26/h3-5,7-13,18,21-22,28,37H,6,14-17,19-20,23-24H2,1-2H3
• InChIKey: DFQJRHLAJCUDNT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one?

The IUPAC name of 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one (CID 135123739) is 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one.

What is the SMILES notation for 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one?

The canonical SMILES for 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4Cc4ccccc4)cc(NC4CCN(C)CC4)c32)cc1.

What is the InChIKey of 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one?

The InChIKey is DFQJRHLAJCUDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-38-19-14-28(15-20-38)37-31-22-27(32-13-18-36-40(32)24-25-7-4-3-5-8-25)21-30-33(31)39(34(41)35(30)16-6-17-35)23-26-9-11-29(42-2)12-10-26/h3-5,7-13,18,21-22,28,37H,6,14-17,19-20,23-24H2,1-2H3.

What are the key properties of 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one?

5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 561.73 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).