(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol

C20H21ClN2O — CID 68583490

IUPAC(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol
SMILESO[C@@]1(C#CCl)CC[C@]2(Cc3ccccc3)c3[nH]ncc3CC[C@H]2C1
InChIInChI=1S/C20H21ClN2O/c21-11-10-19(24)8-9-20(12-15-4-2-1-3-5-15)17(13-19)7-6-16-14-22-23-18(16)20/h1-5,14,17,24H,6-9,12-13H2,(H,22,23)/t17-,19+,20+/m0/s1
InChIKeyCUJQEAKRLWWHKQ-DFQSSKMNSA-N
MW340.85 g/mol
LogP3.57
Rot. Bonds2

About (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol

(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol (PubChem CID 68583490) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol
PubChem CID68583490
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol
SMILESO[C@@]1(C#CCl)CC[C@]2(Cc3ccccc3)c3[nH]ncc3CC[C@H]2C1
InChIInChI=1S/C20H21ClN2O/c21-11-10-19(24)8-9-20(12-15-4-2-1-3-5-15)17(13-19)7-6-16-14-22-23-18(16)20/h1-5,14,17,24H,6-9,12-13H2,(H,22,23)/t17-,19+,20+/m0/s1
InChIKeyCUJQEAKRLWWHKQ-DFQSSKMNSA-N
XLogP3.57
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol?
The IUPAC name of (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol (CID 68583490) is (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol.
What is the SMILES notation for (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol?
The canonical SMILES for (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol is O[C@@]1(C#CCl)CC[C@]2(Cc3ccccc3)c3[nH]ncc3CC[C@H]2C1.
What is the InChIKey of (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol?
The InChIKey is CUJQEAKRLWWHKQ-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-11-10-19(24)8-9-20(12-15-4-2-1-3-5-15)17(13-19)7-6-16-14-22-23-18(16)20/h1-5,14,17,24H,6-9,12-13H2,(H,22,23)/t17-,19+,20+/m0/s1.
What are the key properties of (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol?
(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol has a molecular weight of 340.85 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol is sourced from PubChem (CID 68583490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).