ethyl 4-[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]butanoate

C30H51N7O2 — CID 68903080

IUPACethyl 4-[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]butanoate
SMILESCCOC(=O)CCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C30H51N7O2/c1-5-39-29(38)8-6-15-36-20-12-31-27(36)23-33(4)24-28-32-13-21-37(28)16-7-14-35-19-11-30(25-35)9-17-34(18-10-30)22-26(2)3/h12-13,20-21,26H,5-11,14-19,22-25H2,1-4H3
InChIKeyLBRWWIUTDHWTTB-UHFFFAOYSA-N
MW541.79 g/mol
LogP3.89
Rot. Bonds15

About ethyl 4-[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]butanoate

ethyl 4-[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]butanoate (PubChem CID 68903080) has the molecular formula C30H51N7O2 and a molecular weight of 541.79 g/mol. Its IUPAC name is ethyl 4-[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]butanoate.

Molecular Properties

Compound Nameethyl 4-[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]butanoate
PubChem CID68903080
Molecular FormulaC30H51N7O2
Molecular Weight541.79 g/mol
Exact Mass541.41
IUPAC Nameethyl 4-[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]butanoate
SMILESCCOC(=O)CCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1
InChIInChI=1S/C30H51N7O2/c1-5-39-29(38)8-6-15-36-20-12-31-27(36)23-33(4)24-28-32-13-21-37(28)16-7-14-35-19-11-30(25-35)9-17-34(18-10-30)22-26(2)3/h12-13,20-21,26H,5-11,14-19,22-25H2,1-4H3
InChIKeyLBRWWIUTDHWTTB-UHFFFAOYSA-N
XLogP3.89
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[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]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate
CID 42096266
Propyl 3,3-bis(1-methylimidazol-2-yl)propanoate
CID 24787589
Ethyl 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 47013972
Tetrabutylammonium 3,3-bis(1-methylimidazol-2-yl)propionate
CID 129852437
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxylate
CID 60718601
Diethyl 2-[(1-propan-2-ylimidazol-2-yl)methyl]-2-[(1-propylimidazol-2-yl)methyl]propanedioate
CID 12167914
4-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]butanoic acid
CID 24896754
4-[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]butanoic acid
CID 68898846
[2-(dimethylamino)-2-oxoethyl] 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate
CID 68899319
ethyl 5-[1H-imidazol-2-ylmethyl-[[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]methyl]amino]pentanoate
CID 68899348
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]acetic acid
CID 68899497
2-morpholin-4-ylethyl 4-[1H-imidazol-2-ylmethyl-[[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]methyl]amino]butanoate
CID 68899510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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]butanoate?
The IUPAC name of ethyl 4-[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]butanoate (CID 68903080) is ethyl 4-[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]butanoate.
What is the SMILES notation for ethyl 4-[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]butanoate?
The canonical SMILES for ethyl 4-[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]butanoate is CCOC(=O)CCCn1ccnc1CN(C)Cc1nccn1CCCN1CCC2(CCN(CC(C)C)CC2)C1.
What is the InChIKey of ethyl 4-[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]butanoate?
The InChIKey is LBRWWIUTDHWTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O2/c1-5-39-29(38)8-6-15-36-20-12-31-27(36)23-33(4)24-28-32-13-21-37(28)16-7-14-35-19-11-30(25-35)9-17-34(18-10-30)22-26(2)3/h12-13,20-21,26H,5-11,14-19,22-25H2,1-4H3.
What are the key properties of ethyl 4-[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]butanoate?
ethyl 4-[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]butanoate has a molecular weight of 541.79 g/mol, XLogP of 3.89, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[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]butanoate is sourced from PubChem (CID 68903080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).