(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C22H30N4 — CID 67363498

IUPAC(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC(C)(C)n1ncc(-c2cc3c(nn2)[C@@]2(C)CC[C@@H]3C2(C)C)c1C1CC1
InChIInChI=1S/C22H30N4/c1-20(2,3)26-18(13-7-8-13)15(12-23-26)17-11-14-16-9-10-22(6,21(16,4)5)19(14)25-24-17/h11-13,16H,7-10H2,1-6H3/t16-,22+/m0/s1
InChIKeyAAHNUSJRWRCSQP-KSFYIVLOSA-N
MW350.51 g/mol
LogP5.15
Rot. Bonds2

About (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 67363498) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID67363498
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC Name(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCC(C)(C)n1ncc(-c2cc3c(nn2)[C@@]2(C)CC[C@@H]3C2(C)C)c1C1CC1
InChIInChI=1S/C22H30N4/c1-20(2,3)26-18(13-7-8-13)15(12-23-26)17-11-14-16-9-10-22(6,21(16,4)5)19(14)25-24-17/h11-13,16H,7-10H2,1-6H3/t16-,22+/m0/s1
InChIKeyAAHNUSJRWRCSQP-KSFYIVLOSA-N
XLogP5.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

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Related Compounds

(1S,8R)-5-(cyclopentylmethyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 69063303
(1S,8R)-5-(1-adamantyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 15951437
2-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)ethanamine
CID 105461090
3-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)propan-1-amine
CID 105478364
2-methyl-1,1-bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]propane-2-thiol
CID 102481368
bis[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]-bis[(1S,7R)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]boranuide
CID 10919688
CID 11421627
CID 11421627
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
5-(2-fluorophenyl)-11,11-dimethyl-1-[(3-methylpyrazol-1-yl)methyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 123339954
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
(1R,11S)-1,14,14-trimethyl-3,5,6,7,8-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,6,9-tetraene
CID 10680927
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 67363498) is (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC(C)(C)n1ncc(-c2cc3c(nn2)[C@@]2(C)CC[C@@H]3C2(C)C)c1C1CC1.
What is the InChIKey of (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is AAHNUSJRWRCSQP-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H30N4/c1-20(2,3)26-18(13-7-8-13)15(12-23-26)17-11-14-16-9-10-22(6,21(16,4)5)19(14)25-24-17/h11-13,16H,7-10H2,1-6H3/t16-,22+/m0/s1.
What are the key properties of (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 350.51 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(1-tert-butyl-5-cyclopropylpyrazol-4-yl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 67363498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).