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

C14H23N3 — CID 138625606

IUPAC(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESC[C@H]1[C@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C14H23N3/c1-9-10-5-7-12-13(8-6-11(9)10)17(16-15-12)14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyOSBFNUOMDWQXCX-OUAUKWLOSA-N
MW233.36 g/mol
LogP2.79
Rot. Bonds

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

(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 138625606) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID138625606
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESC[C@H]1[C@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C14H23N3/c1-9-10-5-7-12-13(8-6-11(9)10)17(16-15-12)14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyOSBFNUOMDWQXCX-OUAUKWLOSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-12-ethyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167189415
(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
CID 174038203
CID 174038203
5,8,8,11-tetramethyl-11,12,13-triazatricyclo[8.3.0.04,6]trideca-1(10),12-diene
CID 167089079
(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
6-tert-butyl-4,5,6-triazatetracyclo[9.6.0.03,7.012,17]heptadeca-3(7),4,12,14,16-pentaene
CID 171447574
1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
CID 158240440
(4R,6S)-5-(2-methylbutan-2-yl)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256449
5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 166730135
(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 167034960
12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 145016385
12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155473147

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 138625606) is (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is C[C@H]1[C@H]2CCc3c(nnn3C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is OSBFNUOMDWQXCX-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H23N3/c1-9-10-5-7-12-13(8-6-11(9)10)17(16-15-12)14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 233.36 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 138625606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).