9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C29H36N4 — CID 123635057

IUPAC9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)Cc2cc(C(C)C)ccc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C21
InChIInChI=1S/C29H36N4/c1-7-29(8-2)18-23-17-22(20(5)6)11-14-25(23)33-27-26(30-15-16-31-27)32(28(29)33)24-12-9-21(10-13-24)19(3)4/h9-17,19-20,28H,7-8,18H2,1-6H3
InChIKeyGLTXHBKVSLNOHU-UHFFFAOYSA-N
MW440.64 g/mol
LogP7.70
Rot. Bonds5

About 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123635057) has the molecular formula C29H36N4 and a molecular weight of 440.64 g/mol. Its IUPAC name is 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID123635057
Molecular FormulaC29H36N4
Molecular Weight440.64 g/mol
Exact Mass440.29
IUPAC Name9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)Cc2cc(C(C)C)ccc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C21
InChIInChI=1S/C29H36N4/c1-7-29(8-2)18-23-17-22(20(5)6)11-14-25(23)33-27-26(30-15-16-31-27)32(28(29)33)24-12-9-21(10-13-24)19(3)4/h9-17,19-20,28H,7-8,18H2,1-6H3
InChIKeyGLTXHBKVSLNOHU-UHFFFAOYSA-N
XLogP7.70
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123635057) is 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCC1(CC)Cc2cc(C(C)C)ccc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C21.
What is the InChIKey of 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is GLTXHBKVSLNOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4/c1-7-29(8-2)18-23-17-22(20(5)6)11-14-25(23)33-27-26(30-15-16-31-27)32(28(29)33)24-12-9-21(10-13-24)19(3)4/h9-17,19-20,28H,7-8,18H2,1-6H3.
What are the key properties of 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 440.64 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).