6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C23H30BN3O3 — CID 144545596

IUPAC6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CB3[C@H](CCC[C@H]3N(C)C)C2)cc1
InChIInChI=1S/C23H30BN3O3/c1-4-15-12-19(23(29)30)22(28)25-21(15)16-8-10-18(11-9-16)27-13-17-6-5-7-20(26(2)3)24(17)14-27/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,25,28)(H,29,30)/t17-,20-/m1/s1
InChIKeyBBOAVWNZNTVGRX-YLJYHZDGSA-N
MW407.32 g/mol
LogP3.18
Rot. Bonds5

About 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 144545596) has the molecular formula C23H30BN3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID144545596
Molecular FormulaC23H30BN3O3
Molecular Weight407.32 g/mol
Exact Mass407.24
IUPAC Name6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CB3[C@H](CCC[C@H]3N(C)C)C2)cc1
InChIInChI=1S/C23H30BN3O3/c1-4-15-12-19(23(29)30)22(28)25-21(15)16-8-10-18(11-9-16)27-13-17-6-5-7-20(26(2)3)24(17)14-27/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,25,28)(H,29,30)/t17-,20-/m1/s1
InChIKeyBBOAVWNZNTVGRX-YLJYHZDGSA-N
XLogP3.18
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 144545596) is 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CB3[C@H](CCC[C@H]3N(C)C)C2)cc1.
What is the InChIKey of 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BBOAVWNZNTVGRX-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H30BN3O3/c1-4-15-12-19(23(29)30)22(28)25-21(15)16-8-10-18(11-9-16)27-13-17-6-5-7-20(26(2)3)24(17)14-27/h8-12,17,20H,4-7,13-14H2,1-3H3,(H,25,28)(H,29,30)/t17-,20-/m1/s1.
What are the key properties of 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 407.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5S,8aR)-5-(dimethylamino)-3,5,6,7,8,8a-hexahydro-1H-borinino[1,2-c][1,3]azaborol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 144545596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).