3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid

C24H23N3O4 — CID 130265469

IUPAC3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid
SMILESCN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(CCC(=O)O)cc2)C1=O
InChIInChI=1S/C24H23N3O4/c1-25-23(30)18-13-26(24(25)31)14-20-22(18)17-4-2-3-5-19(17)27(20)12-16-8-6-15(7-9-16)10-11-21(28)29/h2-9,18H,10-14H2,1H3,(H,28,29)
InChIKeyWAFKOTKMVSDZMX-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.20
Rot. Bonds5

About 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid

3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid (PubChem CID 130265469) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid
PubChem CID130265469
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid
SMILESCN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(CCC(=O)O)cc2)C1=O
InChIInChI=1S/C24H23N3O4/c1-25-23(30)18-13-26(24(25)31)14-20-22(18)17-4-2-3-5-19(17)27(20)12-16-8-6-15(7-9-16)10-11-21(28)29/h2-9,18H,10-14H2,1H3,(H,28,29)
InChIKeyWAFKOTKMVSDZMX-UHFFFAOYSA-N
XLogP3.20
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid with MolForge

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Related Compounds

4-[[14-methyl-13,15-dioxo-5-[(prop-2-enoylamino)methyl]-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]benzoic acid
CID 118884623
4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid
CID 130238383
4-[(5-ethoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 130264306
tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
CID 118884637
N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
CID 157105918
9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 137397947
(E)-3-[3-[2-(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)ethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 130264150
N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]methyl]-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
CID 157251510
N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
CID 157105916
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid (CID 130265469) is 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid is CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(CCC(=O)O)cc2)C1=O.
What is the InChIKey of 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid?
The InChIKey is WAFKOTKMVSDZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-25-23(30)18-13-26(24(25)31)14-20-22(18)17-4-2-3-5-19(17)27(20)12-16-8-6-15(7-9-16)10-11-21(28)29/h2-9,18H,10-14H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid?
3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 130265469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).