(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole

C14H18N4 — CID 90673956

IUPAC(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole
SMILESCn1cc2c(n1)[C@H]1CCc3cn(C)nc3[C@@H]1CC2
InChIInChI=1S/C14H18N4/c1-17-7-9-3-5-12-11(13(9)15-17)6-4-10-8-18(2)16-14(10)12/h7-8,11-12H,3-6H2,1-2H3/t11-,12+
InChIKeyUSIMGNKNRQAGHI-TXEJJXNPSA-N
MW242.33 g/mol
LogP1.91
Rot. Bonds

About (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole

(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole (PubChem CID 90673956) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole.

Molecular Properties

Compound Name(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole
PubChem CID90673956
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole
SMILESCn1cc2c(n1)[C@H]1CCc3cn(C)nc3[C@@H]1CC2
InChIInChI=1S/C14H18N4/c1-17-7-9-3-5-12-11(13(9)15-17)6-4-10-8-18(2)16-14(10)12/h7-8,11-12H,3-6H2,1-2H3/t11-,12+
InChIKeyUSIMGNKNRQAGHI-TXEJJXNPSA-N
XLogP1.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole?
The IUPAC name of (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole (CID 90673956) is (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole.
What is the SMILES notation for (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole?
The canonical SMILES for (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole is Cn1cc2c(n1)[C@H]1CCc3cn(C)nc3[C@@H]1CC2.
What is the InChIKey of (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole?
The InChIKey is USIMGNKNRQAGHI-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H18N4/c1-17-7-9-3-5-12-11(13(9)15-17)6-4-10-8-18(2)16-14(10)12/h7-8,11-12H,3-6H2,1-2H3/t11-,12+.
What are the key properties of (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole?
(3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole has a molecular weight of 242.33 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bS,8bR)-2,7-dimethyl-3b,4,5,8b,9,10-hexahydroindazolo[7,6-g]indazole is sourced from PubChem (CID 90673956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).