10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene

C23H29N3 — CID 164727876

IUPAC10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene
SMILESCCC1(CC)c2ccc(C)cc2-c2nccc3nc(CC(C)(C)C)n1c23
InChIInChI=1S/C23H29N3/c1-7-23(8-2)17-10-9-15(3)13-16(17)20-21-18(11-12-24-20)25-19(26(21)23)14-22(4,5)6/h9-13H,7-8,14H2,1-6H3
InChIKeyPEQLKTCZXSQKLY-UHFFFAOYSA-N
MW347.51 g/mol
LogP5.87
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene

10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene (PubChem CID 164727876) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene
PubChem CID164727876
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene
SMILESCCC1(CC)c2ccc(C)cc2-c2nccc3nc(CC(C)(C)C)n1c23
InChIInChI=1S/C23H29N3/c1-7-23(8-2)17-10-9-15(3)13-16(17)20-21-18(11-12-24-20)25-19(26(21)23)14-22(4,5)6/h9-13H,7-8,14H2,1-6H3
InChIKeyPEQLKTCZXSQKLY-UHFFFAOYSA-N
XLogP5.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene (CID 164727876) is 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene is CCC1(CC)c2ccc(C)cc2-c2nccc3nc(CC(C)(C)C)n1c23.
What is the InChIKey of 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene?
The InChIKey is PEQLKTCZXSQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3/c1-7-23(8-2)17-10-9-15(3)13-16(17)20-21-18(11-12-24-20)25-19(26(21)23)14-22(4,5)6/h9-13H,7-8,14H2,1-6H3.
What are the key properties of 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene?
10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene has a molecular weight of 347.51 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-8,8-diethyl-4-methyl-9,11,15-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene is sourced from PubChem (CID 164727876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).