(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C31H45N7O2 — CID 67285809

About (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67285809) has the molecular formula C31H45N7O2 and a molecular weight of 547.75 g/mol. Its IUPAC name is (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 67285809
• Molecular Formula: C31H45N7O2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.36
• IUPAC Name: (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC1N(Cc2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)[C@H](C(=O)O)CC12CCN(CC(C)(C)C)CC2
• InChI: InChI=1S/C31H45N7O2/c1-23-31(9-15-36(16-10-31)22-30(2,3)4)17-26(29(39)40)38(23)19-25-7-5-24(6-8-25)18-37(20-27-32-11-12-33-27)21-28-34-13-14-35-28/h5-8,11-14,23,26H,9-10,15-22H2,1-4H3,(H,32,33)(H,34,35)(H,39,40)/t23?,26-/m0/s1
• InChIKey: WFSNSHYIGLTIIC-NASUQTAISA-N
• XLogP: 4.51
• TPSA: 104.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 67285809) is (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC1N(Cc2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)[C@H](C(=O)O)CC12CCN(CC(C)(C)C)CC2.

What is the InChIKey of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is WFSNSHYIGLTIIC-NASUQTAISA-N. The full InChI is InChI=1S/C31H45N7O2/c1-23-31(9-15-36(16-10-31)22-30(2,3)4)17-26(29(39)40)38(23)19-25-7-5-24(6-8-25)18-37(20-27-32-11-12-33-27)21-28-34-13-14-35-28/h5-8,11-14,23,26H,9-10,15-22H2,1-4H3,(H,32,33)(H,34,35)(H,39,40)/t23?,26-/m0/s1.

What are the key properties of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 547.75 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2,2-dimethylpropyl)-1-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67285809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).