ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate

C31H45N7O2 — CID 67284896

IUPACethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C31H45N7O2/c1-4-40-30(39)27-17-31(9-15-36(16-10-31)18-24(2)3)23-38(27)20-26-7-5-25(6-8-26)19-37(21-28-32-11-12-33-28)22-29-34-13-14-35-29/h5-8,11-14,24,27H,4,9-10,15-23H2,1-3H3,(H,32,33)(H,34,35)
InChIKeySJDAKANEBBKNER-UHFFFAOYSA-N
MW547.75 g/mol
LogP4.21
Rot. Bonds12

About ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 67284896) has the molecular formula C31H45N7O2 and a molecular weight of 547.75 g/mol. Its IUPAC name is ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID67284896
Molecular FormulaC31H45N7O2
Molecular Weight547.75 g/mol
Exact Mass547.36
IUPAC Nameethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C31H45N7O2/c1-4-40-30(39)27-17-31(9-15-36(16-10-31)18-24(2)3)23-38(27)20-26-7-5-25(6-8-26)19-37(21-28-32-11-12-33-28)22-29-34-13-14-35-29/h5-8,11-14,24,27H,4,9-10,15-23H2,1-3H3,(H,32,33)(H,34,35)
InChIKeySJDAKANEBBKNER-UHFFFAOYSA-N
XLogP4.21
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 67284896) is ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is SJDAKANEBBKNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O2/c1-4-40-30(39)27-17-31(9-15-36(16-10-31)18-24(2)3)23-38(27)20-26-7-5-25(6-8-26)19-37(21-28-32-11-12-33-28)22-29-34-13-14-35-29/h5-8,11-14,24,27H,4,9-10,15-23H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 547.75 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 67284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).