[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

C25H36BN3O4 — CID 71736625

IUPAC[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCC(=O)Nc1cc2c3c([nH]c2c(B(O)O)c1NC(C)=O)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/C25H36BN3O4/c1-13-8-9-18-24(4,5)10-7-11-25(18,6)19-16-12-17(27-14(2)30)23(28-15(3)31)20(26(32)33)22(16)29-21(13)19/h12-13,18,29,32-33H,7-11H2,1-6H3,(H,27,30)(H,28,31)/t13?,18-,25-/m1/s1
InChIKeyPUNFQVJLPFRVMK-ILIXYTCYSA-N
MW453.39 g/mol
LogP3.75
Rot. Bonds3

About [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid

[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (PubChem CID 71736625) has the molecular formula C25H36BN3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid.

Molecular Properties

Compound Name[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
PubChem CID71736625
Molecular FormulaC25H36BN3O4
Molecular Weight453.39 g/mol
Exact Mass453.28
IUPAC Name[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid
SMILESCC(=O)Nc1cc2c3c([nH]c2c(B(O)O)c1NC(C)=O)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C
InChIInChI=1S/C25H36BN3O4/c1-13-8-9-18-24(4,5)10-7-11-25(18,6)19-16-12-17(27-14(2)30)23(28-15(3)31)20(26(32)33)22(16)29-21(13)19/h12-13,18,29,32-33H,7-11H2,1-6H3,(H,27,30)(H,28,31)/t13?,18-,25-/m1/s1
InChIKeyPUNFQVJLPFRVMK-ILIXYTCYSA-N
XLogP3.75
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The IUPAC name of [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid (CID 71736625) is [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid.
What is the SMILES notation for [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The canonical SMILES for [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid is CC(=O)Nc1cc2c3c([nH]c2c(B(O)O)c1NC(C)=O)C(C)CC[C@@H]1C(C)(C)CCC[C@@]31C.
What is the InChIKey of [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
The InChIKey is PUNFQVJLPFRVMK-ILIXYTCYSA-N. The full InChI is InChI=1S/C25H36BN3O4/c1-13-8-9-18-24(4,5)10-7-11-25(18,6)19-16-12-17(27-14(2)30)23(28-15(3)31)20(26(32)33)22(16)29-21(13)19/h12-13,18,29,32-33H,7-11H2,1-6H3,(H,27,30)(H,28,31)/t13?,18-,25-/m1/s1.
What are the key properties of [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid?
[(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid has a molecular weight of 453.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R)-15,16-diacetamido-2,6,6,10-tetramethyl-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraen-14-yl]boronic acid is sourced from PubChem (CID 71736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).