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

C32H47N7O2 — CID 67285488

IUPACethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H47N7O2/c1-5-41-31(40)28-18-32(10-15-37(16-11-32)19-25(2)3)24-39(28)21-27-8-6-26(7-9-27)20-38(22-29-33-12-13-34-29)23-30-35-14-17-36(30)4/h6-9,12-14,17,25,28H,5,10-11,15-16,18-24H2,1-4H3,(H,33,34)/t28-/m0/s1
InChIKeyQYBSCOISOGASNN-NDEPHWFRSA-N
MW561.78 g/mol
LogP4.22
Rot. Bonds12

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

ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 67285488) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID67285488
Molecular FormulaC32H47N7O2
Molecular Weight561.78 g/mol
Exact Mass561.38
IUPAC Nameethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C32H47N7O2/c1-5-41-31(40)28-18-32(10-15-37(16-11-32)19-25(2)3)24-39(28)21-27-8-6-26(7-9-27)20-38(22-29-33-12-13-34-29)23-30-35-14-17-36(30)4/h6-9,12-14,17,25,28H,5,10-11,15-16,18-24H2,1-4H3,(H,33,34)/t28-/m0/s1
InChIKeyQYBSCOISOGASNN-NDEPHWFRSA-N
XLogP4.22
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 67285488) is ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(CC(C)C)CC2)CN1Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is QYBSCOISOGASNN-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-5-41-31(40)28-18-32(10-15-37(16-11-32)19-25(2)3)24-39(28)21-27-8-6-26(7-9-27)20-38(22-29-33-12-13-34-29)23-30-35-14-17-36(30)4/h6-9,12-14,17,25,28H,5,10-11,15-16,18-24H2,1-4H3,(H,33,34)/t28-/m0/s1.
What are the key properties of ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 561.78 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 67285488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).