2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one

C27H38BN3O5 — CID 175915851

IUPAC2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)OB(c2cc3c(c([C@@H]4COCCN4)c2)CN(C(=O)N2CC4CCC2CC4=O)CC3)OC1(C)C
InChIInChI=1S/C27H38BN3O5/c1-26(2)27(3,4)36-28(35-26)19-11-17-7-9-30(15-22(17)21(12-19)23-16-34-10-8-29-23)25(33)31-14-18-5-6-20(31)13-24(18)32/h11-12,18,20,23,29H,5-10,13-16H2,1-4H3/t18?,20?,23-/m0/s1
InChIKeyDYTVWGORRNVEJB-PXLSRWGNSA-N
MW495.43 g/mol
LogP2.18
Rot. Bonds2

About 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one

2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 175915851) has the molecular formula C27H38BN3O5 and a molecular weight of 495.43 g/mol. Its IUPAC name is 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one
PubChem CID175915851
Molecular FormulaC27H38BN3O5
Molecular Weight495.43 g/mol
Exact Mass495.29
IUPAC Name2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESCC1(C)OB(c2cc3c(c([C@@H]4COCCN4)c2)CN(C(=O)N2CC4CCC2CC4=O)CC3)OC1(C)C
InChIInChI=1S/C27H38BN3O5/c1-26(2)27(3,4)36-28(35-26)19-11-17-7-9-30(15-22(17)21(12-19)23-16-34-10-8-29-23)25(33)31-14-18-5-6-20(31)13-24(18)32/h11-12,18,20,23,29H,5-10,13-16H2,1-4H3/t18?,20?,23-/m0/s1
InChIKeyDYTVWGORRNVEJB-PXLSRWGNSA-N
XLogP2.18
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one (CID 175915851) is 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one is CC1(C)OB(c2cc3c(c([C@@H]4COCCN4)c2)CN(C(=O)N2CC4CCC2CC4=O)CC3)OC1(C)C.
What is the InChIKey of 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is DYTVWGORRNVEJB-PXLSRWGNSA-N. The full InChI is InChI=1S/C27H38BN3O5/c1-26(2)27(3,4)36-28(35-26)19-11-17-7-9-30(15-22(17)21(12-19)23-16-34-10-8-29-23)25(33)31-14-18-5-6-20(31)13-24(18)32/h11-12,18,20,23,29H,5-10,13-16H2,1-4H3/t18?,20?,23-/m0/s1.
What are the key properties of 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one?
2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 495.43 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3R)-morpholin-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 175915851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).