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

C27H30N4O4 — CID 3589830

IUPAC4-(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
SMILESCC(C)OCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)cc1
InChIInChI=1S/C27H30N4O4/c1-17(2)35-16-6-14-28-24(32)18-9-11-19(12-10-18)31-25(33)27(3)23-21(13-15-30(27)26(31)34)20-7-4-5-8-22(20)29-23/h4-5,7-12,17,29H,6,13-16H2,1-3H3,(H,28,32)
InChIKeyHGAZXPLAOAVGNO-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 3589830) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID3589830
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name4-(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
SMILESCC(C)OCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)cc1
InChIInChI=1S/C27H30N4O4/c1-17(2)35-16-6-14-28-24(32)18-9-11-19(12-10-18)31-25(33)27(3)23-21(13-15-30(27)26(31)34)20-7-4-5-8-22(20)29-23/h4-5,7-12,17,29H,6,13-16H2,1-3H3,(H,28,32)
InChIKeyHGAZXPLAOAVGNO-UHFFFAOYSA-N
XLogP3.95
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(4-propan-2-ylphenyl)benzamide
CID 5112316
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-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
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-(4-phenoxyphenyl)benzamide
CID 3509444
4-[(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-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 6576373
(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
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is HGAZXPLAOAVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17(2)35-16-6-14-28-24(32)18-9-11-19(12-10-18)31-25(33)27(3)23-21(13-15-30(27)26(31)34)20-7-4-5-8-22(20)29-23/h4-5,7-12,17,29H,6,13-16H2,1-3H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 474.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3589830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).