3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C30H34BN3O4 — CID 154431153

IUPAC3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCc2cc(-c4cnc(C5C6CCC(C6)N5C(=O)O)[nH]4)ccc2-3)OC1(C)C
InChIInChI=1S/C30H34BN3O4/c1-29(2)30(3,4)38-31(37-29)21-9-12-24-18(14-21)6-5-17-13-19(8-11-23(17)24)25-16-32-27(33-25)26-20-7-10-22(15-20)34(26)28(35)36/h8-9,11-14,16,20,22,26H,5-7,10,15H2,1-4H3,(H,32,33)(H,35,36)
InChIKeySGPGYOOLNGOHBY-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.34
Rot. Bonds3

About 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154431153) has the molecular formula C30H34BN3O4 and a molecular weight of 511.43 g/mol. Its IUPAC name is 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154431153
Molecular FormulaC30H34BN3O4
Molecular Weight511.43 g/mol
Exact Mass511.26
IUPAC Name3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)OB(c2ccc3c(c2)CCc2cc(-c4cnc(C5C6CCC(C6)N5C(=O)O)[nH]4)ccc2-3)OC1(C)C
InChIInChI=1S/C30H34BN3O4/c1-29(2)30(3,4)38-31(37-29)21-9-12-24-18(14-21)6-5-17-13-19(8-11-23(17)24)25-16-32-27(33-25)26-20-7-10-22(15-20)34(26)28(35)36/h8-9,11-14,16,20,22,26H,5-7,10,15H2,1-4H3,(H,32,33)(H,35,36)
InChIKeySGPGYOOLNGOHBY-UHFFFAOYSA-N
XLogP5.34
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 123184002
tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59611076
(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane
CID 129108073
tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162546294
tert-butyl (1S,3R)-3-[6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-benzo[c]chromen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86708729
(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66848089
tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506021
tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601
methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 146518468
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129108015
2-amino-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123265872
methyl N-[2-[(2S)-2-[5-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67681811

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154431153) is 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)OB(c2ccc3c(c2)CCc2cc(-c4cnc(C5C6CCC(C6)N5C(=O)O)[nH]4)ccc2-3)OC1(C)C.
What is the InChIKey of 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SGPGYOOLNGOHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BN3O4/c1-29(2)30(3,4)38-31(37-29)21-9-12-24-18(14-21)6-5-17-13-19(8-11-23(17)24)25-16-32-27(33-25)26-20-7-10-22(15-20)34(26)28(35)36/h8-9,11-14,16,20,22,26H,5-7,10,15H2,1-4H3,(H,32,33)(H,35,36).
What are the key properties of 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 511.43 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).