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

C31H45N7O — CID 23649094

IUPAC4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCC(CCC)N1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1
InChIInChI=1S/C31H45N7O/c1-3-5-27(6-4-2)37-19-12-31(13-20-37)11-18-36(24-31)21-25-7-9-26(10-8-25)30(39)38(22-28-32-14-15-33-28)23-29-34-16-17-35-29/h7-10,14-17,27H,3-6,11-13,18-24H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUVGFNUNWYTZEEX-UHFFFAOYSA-N
MW531.75 g/mol
LogP5.23
Rot. Bonds12

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

4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 23649094) has the molecular formula C31H45N7O and a molecular weight of 531.75 g/mol. Its IUPAC name is 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
PubChem CID23649094
Molecular FormulaC31H45N7O
Molecular Weight531.75 g/mol
Exact Mass531.37
IUPAC Name4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCC(CCC)N1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1
InChIInChI=1S/C31H45N7O/c1-3-5-27(6-4-2)37-19-12-31(13-20-37)11-18-36(24-31)21-25-7-9-26(10-8-25)30(39)38(22-28-32-14-15-33-28)23-29-34-16-17-35-29/h7-10,14-17,27H,3-6,11-13,18-24H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUVGFNUNWYTZEEX-UHFFFAOYSA-N
XLogP5.23
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 23649094) is 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCC(CCC)N1CCC2(CCN(Cc3ccc(C(=O)N(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1.
What is the InChIKey of 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is UVGFNUNWYTZEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O/c1-3-5-27(6-4-2)37-19-12-31(13-20-37)11-18-36(24-31)21-25-7-9-26(10-8-25)30(39)38(22-28-32-14-15-33-28)23-29-34-16-17-35-29/h7-10,14-17,27H,3-6,11-13,18-24H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 531.75 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 23649094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).