2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole

C31H38BN3O2 — CID 90054183

IUPAC2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
SMILESC[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)cc3)[nH]2)C1
InChIInChI=1S/C31H38BN3O2/c1-18-14-25(33-16-18)29-34-17-26(35-29)20-8-6-19(7-9-20)23-12-13-24(28-22-11-10-21(15-22)27(23)28)32-36-30(2,3)31(4,5)37-32/h6-9,12-13,17-18,21-22,25,33H,10-11,14-16H2,1-5H3,(H,34,35)/t18-,21?,22?,25-/m0/s1
InChIKeyVDYRUKOUORDLMW-VODJVRFHSA-N
MW495.48 g/mol
LogP6.08
Rot. Bonds4

About 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole (PubChem CID 90054183) has the molecular formula C31H38BN3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
PubChem CID90054183
Molecular FormulaC31H38BN3O2
Molecular Weight495.48 g/mol
Exact Mass495.31
IUPAC Name2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
SMILESC[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)cc3)[nH]2)C1
InChIInChI=1S/C31H38BN3O2/c1-18-14-25(33-16-18)29-34-17-26(35-29)20-8-6-19(7-9-20)23-12-13-24(28-22-11-10-21(15-22)27(23)28)32-36-30(2,3)31(4,5)37-32/h6-9,12-13,17-18,21-22,25,33H,10-11,14-16H2,1-5H3,(H,34,35)/t18-,21?,22?,25-/m0/s1
InChIKeyVDYRUKOUORDLMW-VODJVRFHSA-N
XLogP6.08
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole?
The IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole (CID 90054183) is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole?
The canonical SMILES for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole is C[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)cc3)[nH]2)C1.
What is the InChIKey of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole?
The InChIKey is VDYRUKOUORDLMW-VODJVRFHSA-N. The full InChI is InChI=1S/C31H38BN3O2/c1-18-14-25(33-16-18)29-34-17-26(35-29)20-8-6-19(7-9-20)23-12-13-24(28-22-11-10-21(15-22)27(23)28)32-36-30(2,3)31(4,5)37-32/h6-9,12-13,17-18,21-22,25,33H,10-11,14-16H2,1-5H3,(H,34,35)/t18-,21?,22?,25-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole?
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole has a molecular weight of 495.48 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole is sourced from PubChem (CID 90054183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).