CID 164841130

C23H31BN3O3+ — CID 164841130

IUPAC—
SMILES[B][N+]12CCC(CC1)[C@H](OC(=O)N1CCc3ccccc3C1C1CCN(C)C(=O)C1)C2
InChIInChI=1S/C23H31BN3O3/c1-25-10-6-18(14-21(25)28)22-19-5-3-2-4-16(19)7-11-26(22)23(29)30-20-15-27(24)12-8-17(20)9-13-27/h2-5,17-18,20,22H,6-15H2,1H3/q+1/t17?,18?,20-,22?,27?/m1/s1
InChIKeyZDELQZRFBCYAFO-VMZYZNTKSA-N
MW408.33 g/mol
LogP2.28
Rot. Bonds2

About CID 164841130

CID 164841130 (PubChem CID 164841130) has the molecular formula C23H31BN3O3+ and a molecular weight of 408.33 g/mol.

Molecular Properties

Compound NameCID 164841130
PubChem CID164841130
Molecular FormulaC23H31BN3O3+
Molecular Weight408.33 g/mol
Exact Mass408.25
IUPAC Name—
SMILES[B][N+]12CCC(CC1)[C@H](OC(=O)N1CCc3ccccc3C1C1CCN(C)C(=O)C1)C2
InChIInChI=1S/C23H31BN3O3/c1-25-10-6-18(14-21(25)28)22-19-5-3-2-4-16(19)7-11-26(22)23(29)30-20-15-27(24)12-8-17(20)9-13-27/h2-5,17-18,20,22H,6-15H2,1H3/q+1/t17?,18?,20-,22?,27?/m1/s1
InChIKeyZDELQZRFBCYAFO-VMZYZNTKSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143705264
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate
CID 172712483
potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
CID 44632796
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160526780
1-azabicyclo[2.2.2]octan-3-yl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266283
[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 11695960
1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 141163382
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138717921

Frequently Asked Questions

What is the IUPAC name of CID 164841130?
The IUPAC name of CID 164841130 (CID 164841130) is not available.
What is the SMILES notation for CID 164841130?
The canonical SMILES for CID 164841130 is [B][N+]12CCC(CC1)[C@H](OC(=O)N1CCc3ccccc3C1C1CCN(C)C(=O)C1)C2.
What is the InChIKey of CID 164841130?
The InChIKey is ZDELQZRFBCYAFO-VMZYZNTKSA-N. The full InChI is InChI=1S/C23H31BN3O3/c1-25-10-6-18(14-21(25)28)22-19-5-3-2-4-16(19)7-11-26(22)23(29)30-20-15-27(24)12-8-17(20)9-13-27/h2-5,17-18,20,22H,6-15H2,1H3/q+1/t17?,18?,20-,22?,27?/m1/s1.
What are the key properties of CID 164841130?
CID 164841130 has a molecular weight of 408.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164841130 is sourced from PubChem (CID 164841130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).