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

C33H56N8O3 — CID 68899510

IUPAC2-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
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCCN1CCOCC1)Cc1ncc[nH]1)C2
InChIInChI=1S/C33H56N8O3/c1-29(2)25-38-15-6-33(7-16-38)8-17-39(28-33)13-4-14-41-18-11-36-31(41)27-40(26-30-34-9-10-35-30)12-3-5-32(42)44-24-21-37-19-22-43-23-20-37/h9-11,18,29H,3-8,12-17,19-28H2,1-2H3,(H,34,35)
InChIKeyMFENCDVOQJCNLR-UHFFFAOYSA-N
MW612.86 g/mol
LogP3.10
Rot. Bonds17

About 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

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 (PubChem CID 68899510) has the molecular formula C33H56N8O3 and a molecular weight of 612.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID68899510
Molecular FormulaC33H56N8O3
Molecular Weight612.86 g/mol
Exact Mass612.45
IUPAC Name2-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
SMILESCC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCCN1CCOCC1)Cc1ncc[nH]1)C2
InChIInChI=1S/C33H56N8O3/c1-29(2)25-38-15-6-33(7-16-38)8-17-39(28-33)13-4-14-41-18-11-36-31(41)27-40(26-30-34-9-10-35-30)12-3-5-32(42)44-24-21-37-19-22-43-23-20-37/h9-11,18,29H,3-8,12-17,19-28H2,1-2H3,(H,34,35)
InChIKeyMFENCDVOQJCNLR-UHFFFAOYSA-N
XLogP3.10
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CN(CCCC(=O)OCCN1CCOCC1)Cc1ncc[nH]1)C2.
What is the InChIKey of 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?
The InChIKey is MFENCDVOQJCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N8O3/c1-29(2)25-38-15-6-33(7-16-38)8-17-39(28-33)13-4-14-41-18-11-36-31(41)27-40(26-30-34-9-10-35-30)12-3-5-32(42)44-24-21-37-19-22-43-23-20-37/h9-11,18,29H,3-8,12-17,19-28H2,1-2H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 612.86 g/mol, XLogP of 3.10, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).