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

C30H43N7O — CID 67500987

IUPACN-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4nccn4C)cc3)CC2)CC1
InChIInChI=1S/C30H43N7O/c1-24(2)20-35-15-8-30(9-16-35)10-17-36(18-11-30)21-25-4-6-26(7-5-25)29(38)37(22-27-31-12-13-32-27)23-28-33-14-19-34(28)3/h4-7,12-14,19,24H,8-11,15-18,20-23H2,1-3H3,(H,31,32)
InChIKeyDGIHCTCDMUVVJF-UHFFFAOYSA-N
MW517.72 g/mol
LogP4.32
Rot. Bonds9

About 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

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 (PubChem CID 67500987) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
PubChem CID67500987
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4nccn4C)cc3)CC2)CC1
InChIInChI=1S/C30H43N7O/c1-24(2)20-35-15-8-30(9-16-35)10-17-36(18-11-30)21-25-4-6-26(7-5-25)29(38)37(22-27-31-12-13-32-27)23-28-33-14-19-34(28)3/h4-7,12-14,19,24H,8-11,15-18,20-23H2,1-3H3,(H,31,32)
InChIKeyDGIHCTCDMUVVJF-UHFFFAOYSA-N
XLogP4.32
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(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-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502274
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 23649094
ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 67285488
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
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-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 74234797
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
[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 67501976
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4nccn4C)cc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is DGIHCTCDMUVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-24(2)20-35-15-8-30(9-16-35)10-17-36(18-11-30)21-25-4-6-26(7-5-25)29(38)37(22-27-31-12-13-32-27)23-28-33-14-19-34(28)3/h4-7,12-14,19,24H,8-11,15-18,20-23H2,1-3H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 517.72 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67500987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).