ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate

C35H53N7O2 — CID 23654479

IUPACethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C(CC)CC)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C35H53N7O2/c1-4-31(5-2)41-21-14-35(15-22-41)13-20-39(28-35)24-29-9-11-30(12-10-29)25-40(26-32-36-16-17-37-32)27-33-38-18-23-42(33)19-7-8-34(43)44-6-3/h9-12,16-18,23,31H,4-8,13-15,19-22,24-28H2,1-3H3,(H,36,37)
InChIKeyAWMSLSXZAKZFFL-UHFFFAOYSA-N
MW603.86 g/mol
LogP5.63
Rot. Bonds16

About ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate

ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate (PubChem CID 23654479) has the molecular formula C35H53N7O2 and a molecular weight of 603.86 g/mol. Its IUPAC name is ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate
PubChem CID23654479
Molecular FormulaC35H53N7O2
Molecular Weight603.86 g/mol
Exact Mass603.43
IUPAC Nameethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C(CC)CC)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C35H53N7O2/c1-4-31(5-2)41-21-14-35(15-22-41)13-20-39(28-35)24-29-9-11-30(12-10-29)25-40(26-32-36-16-17-37-32)27-33-38-18-23-42(33)19-7-8-34(43)44-6-3/h9-12,16-18,23,31H,4-8,13-15,19-22,24-28H2,1-3H3,(H,36,37)
InChIKeyAWMSLSXZAKZFFL-UHFFFAOYSA-N
XLogP5.63
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate (CID 23654479) is ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate is CCOC(=O)CCCn1ccnc1CN(Cc1ccc(CN2CCC3(CCN(C(CC)CC)CC3)C2)cc1)Cc1ncc[nH]1.
What is the InChIKey of ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate?
The InChIKey is AWMSLSXZAKZFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O2/c1-4-31(5-2)41-21-14-35(15-22-41)13-20-39(28-35)24-29-9-11-30(12-10-29)25-40(26-32-36-16-17-37-32)27-33-38-18-23-42(33)19-7-8-34(43)44-6-3/h9-12,16-18,23,31H,4-8,13-15,19-22,24-28H2,1-3H3,(H,36,37).
What are the key properties of ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate?
ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate has a molecular weight of 603.86 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[1H-imidazol-2-ylmethyl-[[4-[(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]amino]methyl]imidazol-1-yl]butanoate is sourced from PubChem (CID 23654479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).