13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H34N4O4 — CID 68946579

IUPAC13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(OC)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCCN(C)C)C2=O
InChIInChI=1S/C28H34N4O4/c1-5-28-17-22-21-16-20(36-4)11-12-23(21)29-24(22)25(18-9-8-10-19(33)15-18)32(28)27(35)31(26(28)34)14-7-6-13-30(2)3/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3
InChIKeyIZVXHUAPIHZKHI-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.28
Rot. Bonds8

About 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68946579) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68946579
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCC12Cc3c([nH]c4ccc(OC)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCCN(C)C)C2=O
InChIInChI=1S/C28H34N4O4/c1-5-28-17-22-21-16-20(36-4)11-12-23(21)29-24(22)25(18-9-8-10-19(33)15-18)32(28)27(35)31(26(28)34)14-7-6-13-30(2)3/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3
InChIKeyIZVXHUAPIHZKHI-UHFFFAOYSA-N
XLogP4.28
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68946579) is 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCC12Cc3c([nH]c4ccc(OC)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCCN(C)C)C2=O.
What is the InChIKey of 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is IZVXHUAPIHZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-28-17-22-21-16-20(36-4)11-12-23(21)29-24(22)25(18-9-8-10-19(33)15-18)32(28)27(35)31(26(28)34)14-7-6-13-30(2)3/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3.
What are the key properties of 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 490.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68946579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).