formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate

C28H37N3O7 — CID 163341861

IUPACformic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1.O=CO
InChIInChI=1S/C27H35N3O5.CH2O2/c1-34-27(33)20-35-24-11-8-21(9-12-24)18-30-17-5-15-28-25(31)13-10-23(14-16-29-26(32)19-30)22-6-3-2-4-7-22;2-1-3/h2-4,6-9,11-12,23H,5,10,13-20H2,1H3,(H,28,31)(H,29,32);1H,(H,2,3)
InChIKeyMTZOMEDEZUNYGR-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.33
Rot. Bonds6

About formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate

formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate (PubChem CID 163341861) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameformic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
PubChem CID163341861
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Nameformic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1.O=CO
InChIInChI=1S/C27H35N3O5.CH2O2/c1-34-27(33)20-35-24-11-8-21(9-12-24)18-30-17-5-15-28-25(31)13-10-23(14-16-29-26(32)19-30)22-6-3-2-4-7-22;2-1-3/h2-4,6-9,11-12,23H,5,10,13-20H2,1H3,(H,28,31)(H,29,32);1H,(H,2,3)
InChIKeyMTZOMEDEZUNYGR-UHFFFAOYSA-N
XLogP2.33
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate with MolForge

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Related Compounds

4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155912621
4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 157013501
4-[[4-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methyl]piperazin-2-one
CID 172659890
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918958
12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155915799
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917806
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate?
The IUPAC name of formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate (CID 163341861) is formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate.
What is the SMILES notation for formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate?
The canonical SMILES for formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate is COC(=O)COc1ccc(CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1.O=CO.
What is the InChIKey of formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate?
The InChIKey is MTZOMEDEZUNYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5.CH2O2/c1-34-27(33)20-35-24-11-8-21(9-12-24)18-30-17-5-15-28-25(31)13-10-23(14-16-29-26(32)19-30)22-6-3-2-4-7-22;2-1-3/h2-4,6-9,11-12,23H,5,10,13-20H2,1H3,(H,28,31)(H,29,32);1H,(H,2,3).
What are the key properties of formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate?
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate has a molecular weight of 527.62 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 163341861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).