ethyl 3-[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]propanoate

C29H49N7O2 — CID 68900602

IUPACethyl 3-[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]propanoate
SMILESCCOC(=O)CCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C29H49N7O2/c1-5-38-28(37)7-15-36-20-12-31-27(36)23-32(4)22-26-30-11-19-35(26)14-6-13-34-18-10-29(24-34)8-16-33(17-9-29)21-25(2)3/h11-12,19-20,25H,5-10,13-18,21-24H2,1-4H3
InChIKeyFNHQKTFLWUTCSB-UHFFFAOYSA-N
MW527.76 g/mol
LogP3.50
Rot. Bonds14

About ethyl 3-[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]propanoate

ethyl 3-[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]propanoate (PubChem CID 68900602) has the molecular formula C29H49N7O2 and a molecular weight of 527.76 g/mol. Its IUPAC name is ethyl 3-[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]propanoate.

Molecular Properties

Compound Nameethyl 3-[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]propanoate
PubChem CID68900602
Molecular FormulaC29H49N7O2
Molecular Weight527.76 g/mol
Exact Mass527.39
IUPAC Nameethyl 3-[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]propanoate
SMILESCCOC(=O)CCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C29H49N7O2/c1-5-38-28(37)7-15-36-20-12-31-27(36)23-32(4)22-26-30-11-19-35(26)14-6-13-34-18-10-29(24-34)8-16-33(17-9-29)21-25(2)3/h11-12,19-20,25H,5-10,13-18,21-24H2,1-4H3
InChIKeyFNHQKTFLWUTCSB-UHFFFAOYSA-N
XLogP3.50
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[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]propanoate?
The IUPAC name of ethyl 3-[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]propanoate (CID 68900602) is ethyl 3-[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]propanoate.
What is the SMILES notation for ethyl 3-[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]propanoate?
The canonical SMILES for ethyl 3-[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]propanoate is CCOC(=O)CCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of ethyl 3-[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]propanoate?
The InChIKey is FNHQKTFLWUTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O2/c1-5-38-28(37)7-15-36-20-12-31-27(36)23-32(4)22-26-30-11-19-35(26)14-6-13-34-18-10-29(24-34)8-16-33(17-9-29)21-25(2)3/h11-12,19-20,25H,5-10,13-18,21-24H2,1-4H3.
What are the key properties of ethyl 3-[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]propanoate?
ethyl 3-[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]propanoate has a molecular weight of 527.76 g/mol, XLogP of 3.50, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[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]propanoate is sourced from PubChem (CID 68900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).