methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate

C33H49N7O2 — CID 69024727

IUPACmethyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C33H49N7O2/c1-27(2)22-37-17-10-33(11-18-37)12-19-38(26-33)15-7-16-39-20-13-34-30(39)24-36(3)25-31-35-14-21-40(31)23-28-8-5-6-9-29(28)32(41)42-4/h5-6,8-9,13-14,20-21,27H,7,10-12,15-19,22-26H2,1-4H3
InChIKeyANIWCVPBIWELHW-UHFFFAOYSA-N
MW575.80 g/mol
LogP4.38
Rot. Bonds13

About methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate

methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 69024727) has the molecular formula C33H49N7O2 and a molecular weight of 575.80 g/mol. Its IUPAC name is methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID69024727
Molecular FormulaC33H49N7O2
Molecular Weight575.80 g/mol
Exact Mass575.39
IUPAC Namemethyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C33H49N7O2/c1-27(2)22-37-17-10-33(11-18-37)12-19-38(26-33)15-7-16-39-20-13-34-30(39)24-36(3)25-31-35-14-21-40(31)23-28-8-5-6-9-29(28)32(41)42-4/h5-6,8-9,13-14,20-21,27H,7,10-12,15-19,22-26H2,1-4H3
InChIKeyANIWCVPBIWELHW-UHFFFAOYSA-N
XLogP4.38
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate (CID 69024727) is methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is ANIWCVPBIWELHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O2/c1-27(2)22-37-17-10-33(11-18-37)12-19-38(26-33)15-7-16-39-20-13-34-30(39)24-36(3)25-31-35-14-21-40(31)23-28-8-5-6-9-29(28)32(41)42-4/h5-6,8-9,13-14,20-21,27H,7,10-12,15-19,22-26H2,1-4H3.
What are the key properties of methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate?
methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 575.80 g/mol, XLogP of 4.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[methyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 69024727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).