CID 170600790

C28H37BN5O4S — CID 170600790

IUPAC—
SMILESCc1cc2c(c(NC(=O)NS/C(N)=C/C=N/CC(C)(C)[B]O)c1-c1ccnc(OC3CCOCC3)c1)CCC2
InChIInChI=1S/C28H37BN5O4S/c1-18-15-19-5-4-6-22(19)26(33-27(35)34-39-23(30)8-11-31-17-28(2,3)29-36)25(18)20-7-12-32-24(16-20)38-21-9-13-37-14-10-21/h7-8,11-12,15-16,21,36H,4-6,9-10,13-14,17,30H2,1-3H3,(H2,33,34,35)/b23-8+,31-11+
InChIKeyJSBBYAKMFJBBIX-MKOWJCBFSA-N
MW550.51 g/mol
LogP4.55
Rot. Bonds10

About CID 170600790

CID 170600790 (PubChem CID 170600790) has the molecular formula C28H37BN5O4S and a molecular weight of 550.51 g/mol.

Molecular Properties

Compound NameCID 170600790
PubChem CID170600790
Molecular FormulaC28H37BN5O4S
Molecular Weight550.51 g/mol
Exact Mass550.27
IUPAC Name—
SMILESCc1cc2c(c(NC(=O)NS/C(N)=C/C=N/CC(C)(C)[B]O)c1-c1ccnc(OC3CCOCC3)c1)CCC2
InChIInChI=1S/C28H37BN5O4S/c1-18-15-19-5-4-6-22(19)26(33-27(35)34-39-23(30)8-11-31-17-28(2,3)29-36)25(18)20-7-12-32-24(16-20)38-21-9-13-37-14-10-21/h7-8,11-12,15-16,21,36H,4-6,9-10,13-14,17,30H2,1-3H3,(H2,33,34,35)/b23-8+,31-11+
InChIKeyJSBBYAKMFJBBIX-MKOWJCBFSA-N
XLogP4.55
TPSA131.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 170600956
CID 170600956
methyl N-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamate
CID 175358149
5-(2-cyclopropyloxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 146385809
1-(N-cyano-S-methylsulfonimidoyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 146380505
1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea
CID 170601016
N-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]acetamide;molecular hydrogen;propane
CID 153403954
1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-(benzenesulfonyl)-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea;1-tert-butylsulfonyl-3-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-cyclohexyloxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 165082872
1-(benzenesulfinyl)-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea
CID 153403935
1-[5-[2-(2,2-dimethyloxan-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388592
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
CID 174146231

Frequently Asked Questions

What is the IUPAC name of CID 170600790?
The IUPAC name of CID 170600790 (CID 170600790) is not available.
What is the SMILES notation for CID 170600790?
The canonical SMILES for CID 170600790 is Cc1cc2c(c(NC(=O)NS/C(N)=C/C=N/CC(C)(C)[B]O)c1-c1ccnc(OC3CCOCC3)c1)CCC2.
What is the InChIKey of CID 170600790?
The InChIKey is JSBBYAKMFJBBIX-MKOWJCBFSA-N. The full InChI is InChI=1S/C28H37BN5O4S/c1-18-15-19-5-4-6-22(19)26(33-27(35)34-39-23(30)8-11-31-17-28(2,3)29-36)25(18)20-7-12-32-24(16-20)38-21-9-13-37-14-10-21/h7-8,11-12,15-16,21,36H,4-6,9-10,13-14,17,30H2,1-3H3,(H2,33,34,35)/b23-8+,31-11+.
What are the key properties of CID 170600790?
CID 170600790 has a molecular weight of 550.51 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170600790 is sourced from PubChem (CID 170600790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).