CID 170597034

C44H58BN10O2S — CID 170597034

IUPAC—
SMILES[B].[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(/N)O)N1
InChIInChI=1S/C44H58N10O2S.B/c1-28(37(45)51-40-49-33-11-5-6-12-34(33)57-40)30-10-9-17-53(38(30)46)35-14-13-31(36(50-35)39(47)55)32-20-48-54(29(32)2)27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)56-19-18-52-15-7-8-16-52;/h5-6,11-14,20,46,50,55H,7-10,15-19,21-27,47H2,1-4H3,(H2,45,49,51);/b30-28-,39-36+,46-38-;
InChIKeyIOXSIQKOWBFKMP-NGUMSVLKSA-N
MW801.90 g/mol
LogP7.24
Rot. Bonds10

About CID 170597034

CID 170597034 (PubChem CID 170597034) has the molecular formula C44H58BN10O2S and a molecular weight of 801.90 g/mol.

Molecular Properties

Compound NameCID 170597034
PubChem CID170597034
Molecular FormulaC44H58BN10O2S
Molecular Weight801.90 g/mol
Exact Mass801.46
IUPAC Name—
SMILES[B].[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(/N)O)N1
InChIInChI=1S/C44H58N10O2S.B/c1-28(37(45)51-40-49-33-11-5-6-12-34(33)57-40)30-10-9-17-53(38(30)46)35-14-13-31(36(50-35)39(47)55)32-20-48-54(29(32)2)27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)56-19-18-52-15-7-8-16-52;/h5-6,11-14,20,46,50,55H,7-10,15-19,21-27,47H2,1-4H3,(H2,45,49,51);/b30-28-,39-36+,46-38-;
InChIKeyIOXSIQKOWBFKMP-NGUMSVLKSA-N
XLogP7.24
TPSA166.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 57.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 170596904
CID 170596904
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 177038925
(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide
CID 170596744
2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium
CID 170596621
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-[3-methoxypropyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596821
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596616
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[(6E)-5-[1-[[5-[3-(4-hydroxybutylamino)propyl]-3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]-6-(hydroxymethylidene)-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide;methanol
CID 170595698
(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171604558
2-[2-[2-[2-[2-[[3-[[[4-amino-3-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide
CID 164864404
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxamide
CID 163384719
(2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide
CID 177053236
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 155593782

Frequently Asked Questions

What is the IUPAC name of CID 170597034?
The IUPAC name of CID 170597034 (CID 170597034) is not available.
What is the SMILES notation for CID 170597034?
The canonical SMILES for CID 170597034 is [B].[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(/N)O)N1.
What is the InChIKey of CID 170597034?
The InChIKey is IOXSIQKOWBFKMP-NGUMSVLKSA-N. The full InChI is InChI=1S/C44H58N10O2S.B/c1-28(37(45)51-40-49-33-11-5-6-12-34(33)57-40)30-10-9-17-53(38(30)46)35-14-13-31(36(50-35)39(47)55)32-20-48-54(29(32)2)27-43-22-41(3)21-42(4,23-43)25-44(24-41,26-43)56-19-18-52-15-7-8-16-52;/h5-6,11-14,20,46,50,55H,7-10,15-19,21-27,47H2,1-4H3,(H2,45,49,51);/b30-28-,39-36+,46-38-;.
What are the key properties of CID 170597034?
CID 170597034 has a molecular weight of 801.90 g/mol, XLogP of 7.24, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170597034 is sourced from PubChem (CID 170597034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).