1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C40H54BClN6O4 — CID 160927923

IUPAC1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Clc1nccc2c1CCCC2.c1cc2c(c(-c3cnn(C4CCCCO4)c3)n1)CCCC2
InChIInChI=1S/C17H21N3O.C14H23BN2O3.C9H10ClN/c1-2-6-15-13(5-1)8-9-18-17(15)14-11-19-20(12-14)16-7-3-4-10-21-16;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h8-9,11-12,16H,1-7,10H2;9-10,12H,5-8H2,1-4H3;5-6H,1-4H2
InChIKeySSWQZNXPNWVJFZ-UHFFFAOYSA-N
MW729.18 g/mol
LogP8.02
Rot. Bonds4

About 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160927923) has the molecular formula C40H54BClN6O4 and a molecular weight of 729.18 g/mol. Its IUPAC name is 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160927923
Molecular FormulaC40H54BClN6O4
Molecular Weight729.18 g/mol
Exact Mass728.40
IUPAC Name1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Clc1nccc2c1CCCC2.c1cc2c(c(-c3cnn(C4CCCCO4)c3)n1)CCCC2
InChIInChI=1S/C17H21N3O.C14H23BN2O3.C9H10ClN/c1-2-6-15-13(5-1)8-9-18-17(15)14-11-19-20(12-14)16-7-3-4-10-21-16;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h8-9,11-12,16H,1-7,10H2;9-10,12H,5-8H2,1-4H3;5-6H,1-4H2
InChIKeySSWQZNXPNWVJFZ-UHFFFAOYSA-N
XLogP8.02
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.18
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
CID 150188317
5-Chloro-2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinoline;2,5-dichloro-3-(trifluoromethyl)quinoline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160452271
3-[1-(Oxan-2-yl)pyrazol-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 156686508
8-Chloro-3-(1-methylpyrazol-4-yl)isoquinoline;methane;3-(1-methylpyrazol-4-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 157163036
5-Bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157376403
5-Chloro-6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;6-fluoro-3-methyl-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
CID 157391706
5-Chloro-3-methyl-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-methylquinoline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157503601
4-Chloro-2-(1-methylpyrazol-3-yl)quinoline;2,4-dichloroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157887670
2-Chloro-7-(3-ethyl-1-methylpyrazol-4-yl)-1,5-naphthyridine;3-ethyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158076345
1-Bromo-2-methoxyethane;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158328210
1,3-Bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)
CID 158597129
2-Chloro-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,5-naphthyridine;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158759729

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160927923) is 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.Clc1nccc2c1CCCC2.c1cc2c(c(-c3cnn(C4CCCCO4)c3)n1)CCCC2.
What is the InChIKey of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SSWQZNXPNWVJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C14H23BN2O3.C9H10ClN/c1-2-6-15-13(5-1)8-9-18-17(15)14-11-19-20(12-14)16-7-3-4-10-21-16;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12;10-9-8-4-2-1-3-7(8)5-6-11-9/h8-9,11-12,16H,1-7,10H2;9-10,12H,5-8H2,1-4H3;5-6H,1-4H2.
What are the key properties of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 729.18 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160927923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).