CID 160890216

C45H70B2N8O5 — CID 160890216

IUPAC—
SMILESC.CCOC(=O)N=C=O.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C1NC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc2N1.[B][B]
InChIInChI=1S/C21H30N4O2.C19H31N3.C4H5NO3.CH4.B2/c26-20-22-18-10-6-7-11-19(18)25(21(27)23-20)17-12-14-24(15-13-17)16-8-4-2-1-3-5-9-16;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;1-2-8-4(7)5-3-6;;1-2/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H2,22,23,26,27);6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;2H2,1H3;1H4;
InChIKeyHAIGAHZZWIGQSE-UHFFFAOYSA-N
MW824.73 g/mol
LogP8.94
Rot. Bonds6

About CID 160890216

CID 160890216 (PubChem CID 160890216) has the molecular formula C45H70B2N8O5 and a molecular weight of 824.73 g/mol.

Molecular Properties

Compound NameCID 160890216
PubChem CID160890216
Molecular FormulaC45H70B2N8O5
Molecular Weight824.73 g/mol
Exact Mass824.57
IUPAC Name—
SMILESC.CCOC(=O)N=C=O.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C1NC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc2N1.[B][B]
InChIInChI=1S/C21H30N4O2.C19H31N3.C4H5NO3.CH4.B2/c26-20-22-18-10-6-7-11-19(18)25(21(27)23-20)17-12-14-24(15-13-17)16-8-4-2-1-3-5-9-16;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;1-2-8-4(7)5-3-6;;1-2/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H2,22,23,26,27);6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;2H2,1H3;1H4;
InChIKeyHAIGAHZZWIGQSE-UHFFFAOYSA-N
XLogP8.94
TPSA161.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.73
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloroacetyl chloride;2-N-(1-cyclooctylpiperidin-4-yl)benzene-1,2-diamine;1-(1-cyclooctylpiperidin-4-yl)-2,4-dihydroquinolin-3-one;methane
CID 159417801
ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate
CID 143592024
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
1-(1-cyclohexylpiperidin-4-yl)-3-methyl-3-(2-oxobutyl)indol-2-one
CID 158694819
N-(2-chlorophenyl)-1-cycloheptylpiperidin-4-amine
CID 3576043
2-[1-(1-cyclohexylpiperidin-4-yl)-2-oxo-3H-indol-3-yl]-N-hydroxyacetamide
CID 134578556
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate
CID 163639285
ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
CID 67405143
ethyl 2-[(1-cyclopentylpyrrolidin-3-yl)amino]-2-oxoacetate
CID 110461541
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280

Frequently Asked Questions

What is the IUPAC name of CID 160890216?
The IUPAC name of CID 160890216 (CID 160890216) is not available.
What is the SMILES notation for CID 160890216?
The canonical SMILES for CID 160890216 is C.CCOC(=O)N=C=O.Nc1ccccc1NC1CCN(C2CCCCCCC2)CC1.O=C1NC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc2N1.[B][B].
What is the InChIKey of CID 160890216?
The InChIKey is HAIGAHZZWIGQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.C19H31N3.C4H5NO3.CH4.B2/c26-20-22-18-10-6-7-11-19(18)25(21(27)23-20)17-12-14-24(15-13-17)16-8-4-2-1-3-5-9-16;20-18-10-6-7-11-19(18)21-16-12-14-22(15-13-16)17-8-4-2-1-3-5-9-17;1-2-8-4(7)5-3-6;;1-2/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H2,22,23,26,27);6-7,10-11,16-17,21H,1-5,8-9,12-15,20H2;2H2,1H3;1H4;.
What are the key properties of CID 160890216?
CID 160890216 has a molecular weight of 824.73 g/mol, XLogP of 8.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160890216 is sourced from PubChem (CID 160890216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).