N-heptyl-3-(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

C28H32N4O3 — CID 3312592

IUPACN-heptyl-3-(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
SMILESCCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1
InChIInChI=1S/C28H32N4O3/c1-3-4-5-6-9-16-29-25(33)19-11-10-12-20(18-19)32-26(34)28(2)24-22(15-17-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-8,10-14,18,30H,3-6,9,15-17H2,1-2H3,(H,29,33)
InChIKeyIDQYKQGWGRJXIJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.11
Rot. Bonds8

About N-heptyl-3-(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

N-heptyl-3-(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 (PubChem CID 3312592) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-heptyl-3-(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.

Molecular Properties

Compound NameN-heptyl-3-(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
PubChem CID3312592
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-heptyl-3-(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
SMILESCCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1
InChIInChI=1S/C28H32N4O3/c1-3-4-5-6-9-16-29-25(33)19-11-10-12-20(18-19)32-26(34)28(2)24-22(15-17-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-8,10-14,18,30H,3-6,9,15-17H2,1-2H3,(H,29,33)
InChIKeyIDQYKQGWGRJXIJ-UHFFFAOYSA-N
XLogP5.11
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(2-chlorophenyl)methyl]-3-(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 3775958
N-cyclopentyl-3-(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 5156416
(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
methyl 3-(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)benzoate
CID 3703712
4-(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-(3-propan-2-yloxypropyl)benzamide
CID 3589830
4-(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)benzamide
CID 3735540
(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
4-(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)benzoic acid
CID 3801996
N-(2,5-dimethylphenyl)-4-(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 3793384
(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426
4-(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-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 4272111

Frequently Asked Questions

What is the IUPAC name of N-heptyl-3-(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?
The IUPAC name of N-heptyl-3-(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 3312592) is N-heptyl-3-(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.
What is the SMILES notation for N-heptyl-3-(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?
The canonical SMILES for N-heptyl-3-(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 is CCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1.
What is the InChIKey of N-heptyl-3-(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?
The InChIKey is IDQYKQGWGRJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-4-5-6-9-16-29-25(33)19-11-10-12-20(18-19)32-26(34)28(2)24-22(15-17-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-8,10-14,18,30H,3-6,9,15-17H2,1-2H3,(H,29,33).
What are the key properties of N-heptyl-3-(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?
N-heptyl-3-(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 has a molecular weight of 472.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-3-(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 is sourced from PubChem (CID 3312592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).