2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone

C30H43N7O — CID 23649227

IUPAC2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
SMILESCCC(CC)N1CCC2(CCN(C(=O)Cc3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1
InChIInChI=1S/C30H43N7O/c1-3-26(4-2)36-16-9-30(10-17-36)11-18-37(23-30)29(38)19-24-5-7-25(8-6-24)20-35(21-27-31-12-13-32-27)22-28-33-14-15-34-28/h5-8,12-15,26H,3-4,9-11,16-23H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPJPAHIDUYPWSSE-UHFFFAOYSA-N
MW517.72 g/mol
LogP4.38
Rot. Bonds11

About 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone

2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone (PubChem CID 23649227) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
PubChem CID23649227
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
SMILESCCC(CC)N1CCC2(CCN(C(=O)Cc3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1
InChIInChI=1S/C30H43N7O/c1-3-26(4-2)36-16-9-30(10-17-36)11-18-37(23-30)29(38)19-24-5-7-25(8-6-24)20-35(21-27-31-12-13-32-27)22-28-33-14-15-34-28/h5-8,12-15,26H,3-4,9-11,16-23H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPJPAHIDUYPWSSE-UHFFFAOYSA-N
XLogP4.38
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?
The IUPAC name of 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone (CID 23649227) is 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone.
What is the SMILES notation for 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?
The canonical SMILES for 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone is CCC(CC)N1CCC2(CCN(C(=O)Cc3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)C2)CC1.
What is the InChIKey of 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?
The InChIKey is PJPAHIDUYPWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-3-26(4-2)36-16-9-30(10-17-36)11-18-37(23-30)29(38)19-24-5-7-25(8-6-24)20-35(21-27-31-12-13-32-27)22-28-33-14-15-34-28/h5-8,12-15,26H,3-4,9-11,16-23H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone?
2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone has a molecular weight of 517.72 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]-1-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone is sourced from PubChem (CID 23649227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).