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

C32H45N7O2 — CID 67285630

IUPAC8-cyclohexyl-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(C4CCCCC4)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C32H45N7O2/c1-36-18-15-35-30(36)23-37(22-29-33-13-14-34-29)20-25-7-9-26(10-8-25)21-39-24-32(19-28(39)31(40)41)11-16-38(17-12-32)27-5-3-2-4-6-27/h7-10,13-15,18,27-28H,2-6,11-12,16-17,19-24H2,1H3,(H,33,34)(H,40,41)
InChIKeyRKVDRCLVGSKXET-UHFFFAOYSA-N
MW559.76 g/mol
LogP4.42
Rot. Bonds10

About 8-cyclohexyl-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-cyclohexyl-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 67285630) has the molecular formula C32H45N7O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 8-cyclohexyl-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-cyclohexyl-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 CID67285630
Molecular FormulaC32H45N7O2
Molecular Weight559.76 g/mol
Exact Mass559.36
IUPAC Name8-cyclohexyl-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(C4CCCCC4)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C32H45N7O2/c1-36-18-15-35-30(36)23-37(22-29-33-13-14-34-29)20-25-7-9-26(10-8-25)21-39-24-32(19-28(39)31(40)41)11-16-38(17-12-32)27-5-3-2-4-6-27/h7-10,13-15,18,27-28H,2-6,11-12,16-17,19-24H2,1H3,(H,33,34)(H,40,41)
InChIKeyRKVDRCLVGSKXET-UHFFFAOYSA-N
XLogP4.42
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 67285630) is 8-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C4CCCCC4)CC3)CC2C(=O)O)cc1)Cc1ncc[nH]1.
What is the InChIKey of 8-cyclohexyl-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 RKVDRCLVGSKXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2/c1-36-18-15-35-30(36)23-37(22-29-33-13-14-34-29)20-25-7-9-26(10-8-25)21-39-24-32(19-28(39)31(40)41)11-16-38(17-12-32)27-5-3-2-4-6-27/h7-10,13-15,18,27-28H,2-6,11-12,16-17,19-24H2,1H3,(H,33,34)(H,40,41).
What are the key properties of 8-cyclohexyl-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-cyclohexyl-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 559.76 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-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 67285630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).