13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione

C21H27N3O3 — CID 3843050

IUPAC13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
SMILESCCCCCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2(C)C1=O
InChIInChI=1S/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3
InChIKeyHIHACWBACTXZNO-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.81
Rot. Bonds5

About 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione

13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione (PubChem CID 3843050) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione.

Molecular Properties

Compound Name13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
PubChem CID3843050
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
SMILESCCCCCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2(C)C1=O
InChIInChI=1S/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3
InChIKeyHIHACWBACTXZNO-UHFFFAOYSA-N
XLogP2.81
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione with MolForge

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Related Compounds

(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
4-[2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraen-4-yl]ethyl]benzenesulfonamide
CID 6571586
(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
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
(2S)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6570642
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133
(2S)-2-methyl-4-(3-morpholin-4-ium-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6571103
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519
methyl 4,5-dimethoxy-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]benzoate
CID 6570979
4-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3741462

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione?
The IUPAC name of 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione (CID 3843050) is 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione.
What is the SMILES notation for 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione?
The canonical SMILES for 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione is CCCCCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2(C)C1=O.
What is the InChIKey of 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione?
The InChIKey is HIHACWBACTXZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3.
What are the key properties of 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione?
13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione has a molecular weight of 369.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione is sourced from PubChem (CID 3843050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).