CID 136594830

C22H30N6O3Si — CID 136594830

IUPAC—
SMILESCc1cc([C@@H](C(C)C)N(N)C2=N[Si]N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)oc1C
InChIInChI=1S/C22H30N6O3Si/c1-11(2)18(16-10-13(4)14(5)31-16)28(23)21-20(25-32-26-21)24-15-9-8-12(3)17(19(15)29)22(30)27(6)7/h8-11,18,29H,23H2,1-7H3,(H,24,25)/t18-/m1/s1
InChIKeyLNYVYGQOCSDTKM-GOSISDBHSA-N
MW454.61 g/mol
LogP2.94
Rot. Bonds5

About CID 136594830

CID 136594830 (PubChem CID 136594830) has the molecular formula C22H30N6O3Si and a molecular weight of 454.61 g/mol.

Molecular Properties

Compound NameCID 136594830
PubChem CID136594830
Molecular FormulaC22H30N6O3Si
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC Name—
SMILESCc1cc([C@@H](C(C)C)N(N)C2=N[Si]N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)oc1C
InChIInChI=1S/C22H30N6O3Si/c1-11(2)18(16-10-13(4)14(5)31-16)28(23)21-20(25-32-26-21)24-15-9-8-12(3)17(19(15)29)22(30)27(6)7/h8-11,18,29H,23H2,1-7H3,(H,24,25)/t18-/m1/s1
InChIKeyLNYVYGQOCSDTKM-GOSISDBHSA-N
XLogP2.94
TPSA119.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
CID 58418486
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173478943
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58597613
2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N,6-trimethylbenzamide
CID 58418505
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458331
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135475315
6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 143076550
6-bromo-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide;methane
CID 158449809
3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 147993736
3-[[4-[[(4,5-dimethylfuran-2-yl)-ethylphosphanyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,6-dimethylbenzamide
CID 143077342
6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide
CID 142180733
3-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-N,N-dimethyl-1,1-dioxo-1,2-thiazole-5-carboxamide
CID 135996502

Frequently Asked Questions

What is the IUPAC name of CID 136594830?
The IUPAC name of CID 136594830 (CID 136594830) is not available.
What is the SMILES notation for CID 136594830?
The canonical SMILES for CID 136594830 is Cc1cc([C@@H](C(C)C)N(N)C2=N[Si]N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)oc1C.
What is the InChIKey of CID 136594830?
The InChIKey is LNYVYGQOCSDTKM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N6O3Si/c1-11(2)18(16-10-13(4)14(5)31-16)28(23)21-20(25-32-26-21)24-15-9-8-12(3)17(19(15)29)22(30)27(6)7/h8-11,18,29H,23H2,1-7H3,(H,24,25)/t18-/m1/s1.
What are the key properties of CID 136594830?
CID 136594830 has a molecular weight of 454.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136594830 is sourced from PubChem (CID 136594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).