N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide

C28H39N7O — CID 67501386

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C28H39N7O/c1-22(2)17-34-16-9-28(21-34)7-14-33(15-8-28)18-23-3-5-24(6-4-23)27(36)35(19-25-29-10-11-30-25)20-26-31-12-13-32-26/h3-6,10-13,22H,7-9,14-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyMPWDYYRJUCIVDU-UHFFFAOYSA-N
MW489.67 g/mol
LogP3.92
Rot. Bonds9

About N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide (PubChem CID 67501386) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
PubChem CID67501386
Molecular FormulaC28H39N7O
Molecular Weight489.67 g/mol
Exact Mass489.32
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1
InChIInChI=1S/C28H39N7O/c1-22(2)17-34-16-9-28(21-34)7-14-33(15-8-28)18-23-3-5-24(6-4-23)27(36)35(19-25-29-10-11-30-25)20-26-31-12-13-32-26/h3-6,10-13,22H,7-9,14-21H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyMPWDYYRJUCIVDU-UHFFFAOYSA-N
XLogP3.92
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide (CID 67501386) is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide is CC(C)CN1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)CC2)C1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
The InChIKey is MPWDYYRJUCIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O/c1-22(2)17-34-16-9-28(21-34)7-14-33(15-8-28)18-23-3-5-24(6-4-23)27(36)35(19-25-29-10-11-30-25)20-26-31-12-13-32-26/h3-6,10-13,22H,7-9,14-21H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide?
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide has a molecular weight of 489.67 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide is sourced from PubChem (CID 67501386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).