(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C23H41N3 — CID 170256124

IUPAC(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCCCCCCC(C)(C)n1nnc2c1CC[C@@H]1C(C(C)(C)C)[C@@H]1CC2
InChIInChI=1S/C23H41N3/c1-7-8-9-10-11-16-23(5,6)26-20-15-13-18-17(21(18)22(2,3)4)12-14-19(20)24-25-26/h17-18,21H,7-16H2,1-6H3/t17-,18+,21?/m1/s1
InChIKeyMIADUGULJZWJAB-IZKAZRHKSA-N
MW359.60 g/mol
LogP6.16
Rot. Bonds7

About (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 170256124) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID170256124
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCCCCCCCC(C)(C)n1nnc2c1CC[C@@H]1C(C(C)(C)C)[C@@H]1CC2
InChIInChI=1S/C23H41N3/c1-7-8-9-10-11-16-23(5,6)26-20-15-13-18-17(21(18)22(2,3)4)12-14-19(20)24-25-26/h17-18,21H,7-16H2,1-6H3/t17-,18+,21?/m1/s1
InChIKeyMIADUGULJZWJAB-IZKAZRHKSA-N
XLogP6.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 138625606
2,6-dimethyl-1-(2-methylundecan-2-yl)piperidine
CID 150070854
1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
1-(2-methylnonan-2-yl)pyrrolidin-3-amine
CID 130338700
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
4-(2-methyloctan-2-yl)-1,2,4-triazole
CID 146620696
2-[1-(2-methyltridecan-2-yl)piperidin-4-yl]acetamide
CID 67680706
12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 145016385
2-(4-tert-butylpiperidin-1-yl)-2-methylnonan-1-amine
CID 63465793
CID 153286525
CID 153286525
6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene
CID 171447574
1-methyl-3-(2-methyloctan-2-yl)imidazolidin-2-one
CID 166868082

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 170256124) is (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CCCCCCCC(C)(C)n1nnc2c1CC[C@@H]1C(C(C)(C)C)[C@@H]1CC2.
What is the InChIKey of (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is MIADUGULJZWJAB-IZKAZRHKSA-N. The full InChI is InChI=1S/C23H41N3/c1-7-8-9-10-11-16-23(5,6)26-20-15-13-18-17(21(18)22(2,3)4)12-14-19(20)24-25-26/h17-18,21H,7-16H2,1-6H3/t17-,18+,21?/m1/s1.
What are the key properties of (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
(4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 359.60 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-5-tert-butyl-12-(2-methylnonan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 170256124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).