N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide

C24H23ClN4O3 — CID 3249337

IUPACN-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
SMILESCC(C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-14(21(30)26-13-15-6-5-7-16(25)12-15)29-22(31)24(2)20-18(10-11-28(24)23(29)32)17-8-3-4-9-19(17)27-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,30)
InChIKeyQFYFVHRCQZYWLM-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.56
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide

N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide (PubChem CID 3249337) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
PubChem CID3249337
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
SMILESCC(C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C24H23ClN4O3/c1-14(21(30)26-13-15-6-5-7-16(25)12-15)29-22(31)24(2)20-18(10-11-28(24)23(29)32)17-8-3-4-9-19(17)27-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,30)
InChIKeyQFYFVHRCQZYWLM-UHFFFAOYSA-N
XLogP3.56
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-cyclopentyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
CID 7091570
(2R)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(2-methylpropyl)pentanamide
CID 23309668
N-[(4-fluorophenyl)methyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4835554
4-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-propylpentanamide
CID 4835774
(2R)-N-butyl-4-methyl-2-[(2R)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
CID 6573944
(2S)-N-(2-methoxyethyl)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
CID 7093262
(2R)-2-[[(2R)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanoyl]amino]propanoic acid
CID 18398043
3-methyl-2-[[4-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)pentanoyl]amino]butanoic acid
CID 4835510
(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanoate
CID 7092742
(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-pentylpropanamide
CID 7091640
N-[2-(2-fluorophenyl)ethyl]-3-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)butanamide
CID 4834724
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571098

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide (CID 3249337) is N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide is CC(C(=O)NCc1cccc(Cl)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide?
The InChIKey is QFYFVHRCQZYWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14(21(30)26-13-15-6-5-7-16(25)12-15)29-22(31)24(2)20-18(10-11-28(24)23(29)32)17-8-3-4-9-19(17)27-20/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,26,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide?
N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide has a molecular weight of 450.93 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide is sourced from PubChem (CID 3249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).