methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate

C24H37N3O4 — CID 164688195

IUPACmethyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
SMILESCCN1CCCCN(C(=O)CCCC(=O)OC)C(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C24H37N3O4/c1-3-26-16-7-8-18-27(23(29)13-9-14-24(30)31-2)21(20-11-5-4-6-12-20)19-22(28)25-15-10-17-26/h4-6,11-12,21H,3,7-10,13-19H2,1-2H3,(H,25,28)
InChIKeyCXBMDRMSSUFHQO-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.91
Rot. Bonds6

About methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate

methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate (PubChem CID 164688195) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
PubChem CID164688195
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Namemethyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
SMILESCCN1CCCCN(C(=O)CCCC(=O)OC)C(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C24H37N3O4/c1-3-26-16-7-8-18-27(23(29)13-9-14-24(30)31-2)21(20-11-5-4-6-12-20)19-22(28)25-15-10-17-26/h4-6,11-12,21H,3,7-10,13-19H2,1-2H3,(H,25,28)
InChIKeyCXBMDRMSSUFHQO-UHFFFAOYSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate with MolForge

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Related Compounds

4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 165426855
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
CID 97062578
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]cyclohexanecarboxamide
CID 110200185
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]acetamide
CID 110200267
5-[2-(4-fluorophenoxy)acetyl]-4-phenyl-1,5-diazacycloundecan-2-one
CID 110202191
1-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-3-phenylurea
CID 110200269
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]thiophene-2-sulfonamide
CID 110200289
8-acetyl-1-(6-methoxyhexanoyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131899906
2-cyclopentyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
CID 110202264
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-2-pyridin-4-ylacetamide
CID 110200231

Frequently Asked Questions

What is the IUPAC name of methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate (CID 164688195) is methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate is CCN1CCCCN(C(=O)CCCC(=O)OC)C(c2ccccc2)CC(=O)NCCC1.
What is the InChIKey of methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate?
The InChIKey is CXBMDRMSSUFHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-3-26-16-7-8-18-27(23(29)13-9-14-24(30)31-2)21(20-11-5-4-6-12-20)19-22(28)25-15-10-17-26/h4-6,11-12,21H,3,7-10,13-19H2,1-2H3,(H,25,28).
What are the key properties of methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate?
methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate has a molecular weight of 431.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate is sourced from PubChem (CID 164688195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).