ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate

C26H35N5O4 — CID 110201970

IUPACethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C26H35N5O4/c1-2-35-25(33)11-14-29-26(34)30-16-6-17-31(20-21-9-12-27-13-10-21)23(19-24(32)28-15-18-30)22-7-4-3-5-8-22/h3-5,7-10,12-13,23H,2,6,11,14-20H2,1H3,(H,28,32)(H,29,34)
InChIKeyRZPBJDZEULRJNY-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.50
Rot. Bonds7

About ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate

ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate (PubChem CID 110201970) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
PubChem CID110201970
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Nameethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C26H35N5O4/c1-2-35-25(33)11-14-29-26(34)30-16-6-17-31(20-21-9-12-27-13-10-21)23(19-24(32)28-15-18-30)22-7-4-3-5-8-22/h3-5,7-10,12-13,23H,2,6,11,14-20H2,1H3,(H,28,32)(H,29,34)
InChIKeyRZPBJDZEULRJNY-UHFFFAOYSA-N
XLogP2.50
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate with MolForge

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Related Compounds

1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201902
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201957
7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
CID 110201976
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
CID 97062578
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-pyridin-4-ylacetamide
CID 110200231
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
1-[(3R)-3-phenyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 125008142
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 126453267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate (CID 110201970) is ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCCN(Cc2ccncc2)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate?
The InChIKey is RZPBJDZEULRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-2-35-25(33)11-14-29-26(34)30-16-6-17-31(20-21-9-12-27-13-10-21)23(19-24(32)28-15-18-30)22-7-4-3-5-8-22/h3-5,7-10,12-13,23H,2,6,11,14-20H2,1H3,(H,28,32)(H,29,34).
What are the key properties of ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate?
ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate has a molecular weight of 481.60 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 110201970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).