(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

C21H25N9 — CID 124677528

IUPAC(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCc1nnc(C)n1N1CN=C2N[C@@H]([C@@H]3CC=CCC3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C21H25N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-4,6-7,10-11,16,19H,5,8-9,12-13H2,1-2H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyHKWAVFZWXZLTSN-VQIMIIECSA-N
MW403.49 g/mol
LogP2.43
Rot. Bonds2

About (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (PubChem CID 124677528) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

Molecular Properties

Compound Name(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
PubChem CID124677528
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCc1nnc(C)n1N1CN=C2N[C@@H]([C@@H]3CC=CCC3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C21H25N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-4,6-7,10-11,16,19H,5,8-9,12-13H2,1-2H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyHKWAVFZWXZLTSN-VQIMIIECSA-N
XLogP2.43
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene with MolForge

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Related Compounds

4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190685
9-(4-chlorophenyl)-4-(1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190703
9-(4-methoxyphenyl)-4-propan-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17198582
4-(2-methoxyethyl)-9-pyridin-3-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17229493
3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
CID 29104150
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
4-cyclohex-3-en-1-yl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317248
(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896041
3-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 17229325
1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 17198478
4-(furan-2-ylmethyl)-9-(4-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190715
(9R)-9-pyridin-2-yl-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629212

Frequently Asked Questions

What is the IUPAC name of (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The IUPAC name of (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (CID 124677528) is (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.
What is the SMILES notation for (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The canonical SMILES for (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is Cc1nnc(C)n1N1CN=C2N[C@@H]([C@@H]3CC=CCC3)n3c(nc4ccccc43)N2C1.
What is the InChIKey of (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The InChIKey is HKWAVFZWXZLTSN-VQIMIIECSA-N. The full InChI is InChI=1S/C21H25N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-4,6-7,10-11,16,19H,5,8-9,12-13H2,1-2H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene has a molecular weight of 403.49 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is sourced from PubChem (CID 124677528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).