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

C31H45N7O2 — CID 67285478

IUPAC8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1ccnc1CN(Cc1ccc(CN2CC3(CCN(CC(C)(C)C)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C31H45N7O2/c1-30(2,3)22-36-14-9-31(10-15-36)17-26(29(39)40)38(23-31)19-25-7-5-24(6-8-25)18-37(20-27-32-11-12-33-27)21-28-34-13-16-35(28)4/h5-8,11-13,16,26H,9-10,14-15,17-23H2,1-4H3,(H,32,33)(H,39,40)
InChIKeyZXAYRMPKQNMCRX-UHFFFAOYSA-N
MW547.75 g/mol
LogP4.13
Rot. Bonds10

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

8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67285478) has the molecular formula C31H45N7O2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID67285478
Molecular FormulaC31H45N7O2
Molecular Weight547.75 g/mol
Exact Mass547.36
IUPAC Name8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCn1ccnc1CN(Cc1ccc(CN2CC3(CCN(CC(C)(C)C)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C31H45N7O2/c1-30(2,3)22-36-14-9-31(10-15-36)17-26(29(39)40)38(23-31)19-25-7-5-24(6-8-25)18-37(20-27-32-11-12-33-27)21-28-34-13-16-35(28)4/h5-8,11-13,16,26H,9-10,14-15,17-23H2,1-4H3,(H,32,33)(H,39,40)
InChIKeyZXAYRMPKQNMCRX-UHFFFAOYSA-N
XLogP4.13
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.75
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 67285478) is 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cn1ccnc1CN(Cc1ccc(CN2CC3(CCN(CC(C)(C)C)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1.
What is the InChIKey of 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZXAYRMPKQNMCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O2/c1-30(2,3)22-36-14-9-31(10-15-36)17-26(29(39)40)38(23-31)19-25-7-5-24(6-8-25)18-37(20-27-32-11-12-33-27)21-28-34-13-16-35(28)4/h5-8,11-13,16,26H,9-10,14-15,17-23H2,1-4H3,(H,32,33)(H,39,40).
What are the key properties of 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 547.75 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropyl)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67285478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).