CID 161350993

C22H32BN2O3Si — CID 161350993

IUPAC—
SMILESC=C1C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)N([B]C=O)c3cc(C)c(C)cc3C(=O)N2C1
InChIInChI=1S/C22H32BN2O3Si/c1-14-9-19-21(28-29(7,8)22(4,5)6)25(23-13-26)18-11-16(3)15(2)10-17(18)20(27)24(19)12-14/h10-11,13,19,21H,1,9,12H2,2-8H3/t19-,21-/m0/s1
InChIKeyXWAAIRBCJSXGBH-FPOVZHCZSA-N
MW411.41 g/mol
LogP4.05
Rot. Bonds4

About CID 161350993

CID 161350993 (PubChem CID 161350993) has the molecular formula C22H32BN2O3Si and a molecular weight of 411.41 g/mol.

Molecular Properties

Compound NameCID 161350993
PubChem CID161350993
Molecular FormulaC22H32BN2O3Si
Molecular Weight411.41 g/mol
Exact Mass411.23
IUPAC Name—
SMILESC=C1C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)N([B]C=O)c3cc(C)c(C)cc3C(=O)N2C1
InChIInChI=1S/C22H32BN2O3Si/c1-14-9-19-21(28-29(7,8)22(4,5)6)25(23-13-26)18-11-16(3)15(2)10-17(18)20(27)24(19)12-14/h10-11,13,19,21H,1,9,12H2,2-8H3/t19-,21-/m0/s1
InChIKeyXWAAIRBCJSXGBH-FPOVZHCZSA-N
XLogP4.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (6S)-7-[tert-butyl(dimethyl)silyl]oxy-11,12-dimethyl-2-oxo-3,8-diazatricyclo[7.4.0.03,6]trideca-1(9),10,12-triene-8-carboxylate
CID 165045024
CID 159509393
CID 159509393
prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126748933
prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 163667295
(6aS)-3-[3-[[(6aS)-5-carboxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 130327627
(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 175571557
ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 176698435
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 171854065
3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-methylidenecyclohexene-1-carbaldehyde
CID 11022793
[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid
CID 161267597

Frequently Asked Questions

What is the IUPAC name of CID 161350993?
The IUPAC name of CID 161350993 (CID 161350993) is not available.
What is the SMILES notation for CID 161350993?
The canonical SMILES for CID 161350993 is C=C1C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)N([B]C=O)c3cc(C)c(C)cc3C(=O)N2C1.
What is the InChIKey of CID 161350993?
The InChIKey is XWAAIRBCJSXGBH-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H32BN2O3Si/c1-14-9-19-21(28-29(7,8)22(4,5)6)25(23-13-26)18-11-16(3)15(2)10-17(18)20(27)24(19)12-14/h10-11,13,19,21H,1,9,12H2,2-8H3/t19-,21-/m0/s1.
What are the key properties of CID 161350993?
CID 161350993 has a molecular weight of 411.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161350993 is sourced from PubChem (CID 161350993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).