[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

C25H46BNO3 — CID 134974553

IUPAC[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCCC[C@H]1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H]2CCCC[C@@]23CC[C@H](CO)N13
InChIInChI=1S/C25H46BNO3/c1-6-7-8-9-12-19-17-22(26-29-23(2,3)24(4,5)30-26)21-13-10-11-15-25(21)16-14-20(18-28)27(19)25/h19-22,28H,6-18H2,1-5H3/t19-,20+,21-,22+,25+/m0/s1
InChIKeyXYBXBTQARWJRLD-ACRRGDEPSA-N
MW419.46 g/mol
LogP5.58
Rot. Bonds7

About [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (PubChem CID 134974553) has the molecular formula C25H46BNO3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
PubChem CID134974553
Molecular FormulaC25H46BNO3
Molecular Weight419.46 g/mol
Exact Mass419.36
IUPAC Name[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCCC[C@H]1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H]2CCCC[C@@]23CC[C@H](CO)N13
InChIInChI=1S/C25H46BNO3/c1-6-7-8-9-12-19-17-22(26-29-23(2,3)24(4,5)30-26)21-13-10-11-15-25(21)16-14-20(18-28)27(19)25/h19-22,28H,6-18H2,1-5H3/t19-,20+,21-,22+,25+/m0/s1
InChIKeyXYBXBTQARWJRLD-ACRRGDEPSA-N
XLogP5.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The IUPAC name of [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (CID 134974553) is [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.
What is the SMILES notation for [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The canonical SMILES for [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is CCCCCC[C@H]1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H]2CCCC[C@@]23CC[C@H](CO)N13.
What is the InChIKey of [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The InChIKey is XYBXBTQARWJRLD-ACRRGDEPSA-N. The full InChI is InChI=1S/C25H46BNO3/c1-6-7-8-9-12-19-17-22(26-29-23(2,3)24(4,5)30-26)21-13-10-11-15-25(21)16-14-20(18-28)27(19)25/h19-22,28H,6-18H2,1-5H3/t19-,20+,21-,22+,25+/m0/s1.
What are the key properties of [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol has a molecular weight of 419.46 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is sourced from PubChem (CID 134974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).