6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline

C20H28BNO2 — CID 53342214

IUPAC6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline
SMILESC[C@@H]1[C@@H](B2Oc3cc4c(cc3O2)CN(C)CC4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H28BNO2/c1-12-16-9-15(20(16,2)3)10-17(12)21-23-18-7-13-5-6-22(4)11-14(13)8-19(18)24-21/h7-8,12,15-17H,5-6,9-11H2,1-4H3/t12-,15+,16-,17-/m0/s1
InChIKeyJFPYFQNBRKFXMG-IEAZIUSSSA-N
MW325.26 g/mol
LogP4.01
Rot. Bonds1

About 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline

6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline (PubChem CID 53342214) has the molecular formula C20H28BNO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline
PubChem CID53342214
Molecular FormulaC20H28BNO2
Molecular Weight325.26 g/mol
Exact Mass325.22
IUPAC Name6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline
SMILESC[C@@H]1[C@@H](B2Oc3cc4c(cc3O2)CN(C)CC4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H28BNO2/c1-12-16-9-15(20(16,2)3)10-17(12)21-23-18-7-13-5-6-22(4)11-14(13)8-19(18)24-21/h7-8,12,15-17H,5-6,9-11H2,1-4H3/t12-,15+,16-,17-/m0/s1
InChIKeyJFPYFQNBRKFXMG-IEAZIUSSSA-N
XLogP4.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline?
The IUPAC name of 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline (CID 53342214) is 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline?
The canonical SMILES for 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline is C[C@@H]1[C@@H](B2Oc3cc4c(cc3O2)CN(C)CC4)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline?
The InChIKey is JFPYFQNBRKFXMG-IEAZIUSSSA-N. The full InChI is InChI=1S/C20H28BNO2/c1-12-16-9-15(20(16,2)3)10-17(12)21-23-18-7-13-5-6-22(4)11-14(13)8-19(18)24-21/h7-8,12,15-17H,5-6,9-11H2,1-4H3/t12-,15+,16-,17-/m0/s1.
What are the key properties of 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline?
6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline has a molecular weight of 325.26 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline is sourced from PubChem (CID 53342214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).