4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C30H43N7O — CID 67502274

IUPAC4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCC(C)(C)CN1CCCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C30H43N7O/c1-29(2,3)22-36-16-4-9-30(23-36)10-17-35(18-11-30)19-24-5-7-25(8-6-24)28(38)37(20-26-31-12-13-32-26)21-27-33-14-15-34-27/h5-8,12-15H,4,9-11,16-23H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyRTXASBNEGMPDKR-UHFFFAOYSA-N
MW517.72 g/mol
LogP4.70
Rot. Bonds8

About 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67502274) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID67502274
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCC(C)(C)CN1CCCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C30H43N7O/c1-29(2,3)22-36-16-4-9-30(23-36)10-17-35(18-11-30)19-24-5-7-25(8-6-24)28(38)37(20-26-31-12-13-32-26)21-27-33-14-15-34-27/h5-8,12-15H,4,9-11,16-23H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyRTXASBNEGMPDKR-UHFFFAOYSA-N
XLogP4.70
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
CID 67502820
4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
CID 67500513
4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300414
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 23649094
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
CID 67500500
N-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 67500987
N-(1H-imidazol-2-ylmethyl)-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 67501504
3-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502445
4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)-2,6-dimethylbenzamide
CID 67501597
4-[[(3S)-1-butyl-3-(2-methylpropyl)-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163875
3-[2-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67501797

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67502274) is 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CC(C)(C)CN1CCCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1.
What is the InChIKey of 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is RTXASBNEGMPDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-29(2,3)22-36-16-4-9-30(23-36)10-17-35(18-11-30)19-24-5-7-25(8-6-24)28(38)37(20-26-31-12-13-32-26)21-27-33-14-15-34-27/h5-8,12-15H,4,9-11,16-23H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 517.72 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67502274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).