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

C33H47N7O2 — CID 67285415

IUPACethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(C3CCCCC3)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C33H47N7O2/c1-2-42-32(41)29-20-33(12-18-39(19-13-33)28-6-4-3-5-7-28)25-40(29)22-27-10-8-26(9-11-27)21-38(23-30-34-14-15-35-30)24-31-36-16-17-37-31/h8-11,14-17,28-29H,2-7,12-13,18-25H2,1H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyHWJRBHXWHMZHME-LJAQVGFWSA-N
MW573.79 g/mol
LogP4.89
Rot. Bonds11

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

ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 67285415) has the molecular formula C33H47N7O2 and a molecular weight of 573.79 g/mol. Its IUPAC name is ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID67285415
Molecular FormulaC33H47N7O2
Molecular Weight573.79 g/mol
Exact Mass573.38
IUPAC Nameethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(C3CCCCC3)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C33H47N7O2/c1-2-42-32(41)29-20-33(12-18-39(19-13-33)28-6-4-3-5-7-28)25-40(29)22-27-10-8-26(9-11-27)21-38(23-30-34-14-15-35-30)24-31-36-16-17-37-31/h8-11,14-17,28-29H,2-7,12-13,18-25H2,1H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyHWJRBHXWHMZHME-LJAQVGFWSA-N
XLogP4.89
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 67285415) is ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(C3CCCCC3)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is HWJRBHXWHMZHME-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H47N7O2/c1-2-42-32(41)29-20-33(12-18-39(19-13-33)28-6-4-3-5-7-28)25-40(29)22-27-10-8-26(9-11-27)21-38(23-30-34-14-15-35-30)24-31-36-16-17-37-31/h8-11,14-17,28-29H,2-7,12-13,18-25H2,1H3,(H,34,35)(H,36,37)/t29-/m0/s1.
What are the key properties of ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 573.79 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-cyclohexyl-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 67285415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).