(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

C17H29N3 — CID 170256449

IUPAC(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
SMILESCCC(C)(C)C1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12
InChIInChI=1S/C17H29N3/c1-6-17(4,5)16-12-7-9-14-15(10-8-13(12)16)20(11(2)3)19-18-14/h11-13,16H,6-10H2,1-5H3/t12-,13+,16?/m0/s1
InChIKeyYAVRZANADAKQCG-FTLRAWMYSA-N
MW275.44 g/mol
LogP4.04
Rot. Bonds3

About (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

(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 (PubChem CID 170256449) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170256449
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name(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
SMILESCCC(C)(C)C1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12
InChIInChI=1S/C17H29N3/c1-6-17(4,5)16-12-7-9-14-15(10-8-13(12)16)20(11(2)3)19-18-14/h11-13,16H,6-10H2,1-5H3/t12-,13+,16?/m0/s1
InChIKeyYAVRZANADAKQCG-FTLRAWMYSA-N
XLogP4.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
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
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
CID 166809412
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
CID 166809490
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile
CID 84719604
3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one
CID 84718143
5-ethyl-1-propan-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 176984560
(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
(4R,5S,6S)-12-tert-butyl-5-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 138625606
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 163991599

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)C1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is YAVRZANADAKQCG-FTLRAWMYSA-N. The full InChI is InChI=1S/C17H29N3/c1-6-17(4,5)16-12-7-9-14-15(10-8-13(12)16)20(11(2)3)19-18-14/h11-13,16H,6-10H2,1-5H3/t12-,13+,16?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 275.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170256449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).