CID 159245727

C58H75BCl2N11O8 — CID 159245727

IUPAC—
SMILESC.CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CCOC(=O)N1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1.Cc1ccc2c(c1)n(C)c(=O)n2C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1.[B]
InChIInChI=1S/C26H33N5O2.C16H20ClN3O3.C15H18ClN3O3.CH4.B/c1-19-3-4-23-24(17-19)28(2)26(33)31(23)22-9-15-30(16-10-22)25(32)21-7-13-29(14-8-21)18-20-5-11-27-12-6-20;1-3-23-16(22)19-8-6-12(7-9-19)20-13-5-4-11(17)10-14(13)18(2)15(20)21;1-2-22-15(21)18-7-5-11(6-8-18)19-13-4-3-10(16)9-12(13)17-14(19)20;;/h3-6,11-12,17,21-22H,7-10,13-16,18H2,1-2H3;4-5,10,12H,3,6-9H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,17,20);1H4;
InChIKeyWHGXVKUPRXQJNO-UHFFFAOYSA-N
MW1136.02 g/mol
LogP8.94
Rot. Bonds8

About CID 159245727

CID 159245727 (PubChem CID 159245727) has the molecular formula C58H75BCl2N11O8 and a molecular weight of 1136.02 g/mol.

Molecular Properties

Compound NameCID 159245727
PubChem CID159245727
Molecular FormulaC58H75BCl2N11O8
Molecular Weight1136.02 g/mol
Exact Mass1134.53
IUPAC Name—
SMILESC.CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CCOC(=O)N1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1.Cc1ccc2c(c1)n(C)c(=O)n2C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1.[B]
InChIInChI=1S/C26H33N5O2.C16H20ClN3O3.C15H18ClN3O3.CH4.B/c1-19-3-4-23-24(17-19)28(2)26(33)31(23)22-9-15-30(16-10-22)25(32)21-7-13-29(14-8-21)18-20-5-11-27-12-6-20;1-3-23-16(22)19-8-6-12(7-9-19)20-13-5-4-11(17)10-14(13)18(2)15(20)21;1-2-22-15(21)18-7-5-11(6-8-18)19-13-4-3-10(16)9-12(13)17-14(19)20;;/h3-6,11-12,17,21-22H,7-10,13-16,18H2,1-2H3;4-5,10,12H,3,6-9H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,17,20);1H4;
InChIKeyWHGXVKUPRXQJNO-UHFFFAOYSA-N
XLogP8.94
TPSA187.17 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.02
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
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ethane;ethanol;1-methyl-3-[1-[1-(pyridin-4-ylmethyl)azetidine-3-carbonyl]piperidin-4-yl]benzimidazol-2-one
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3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
CID 58863194
methyl 2-[2-oxo-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-1-yl]acetate
CID 58863186
6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67579462
6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762
6-chloro-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968064
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 142821019
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
4-chloro-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 53470220

Frequently Asked Questions

What is the IUPAC name of CID 159245727?
The IUPAC name of CID 159245727 (CID 159245727) is not available.
What is the SMILES notation for CID 159245727?
The canonical SMILES for CID 159245727 is C.CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CCOC(=O)N1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1.Cc1ccc2c(c1)n(C)c(=O)n2C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1.[B].
What is the InChIKey of CID 159245727?
The InChIKey is WHGXVKUPRXQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C16H20ClN3O3.C15H18ClN3O3.CH4.B/c1-19-3-4-23-24(17-19)28(2)26(33)31(23)22-9-15-30(16-10-22)25(32)21-7-13-29(14-8-21)18-20-5-11-27-12-6-20;1-3-23-16(22)19-8-6-12(7-9-19)20-13-5-4-11(17)10-14(13)18(2)15(20)21;1-2-22-15(21)18-7-5-11(6-8-18)19-13-4-3-10(16)9-12(13)17-14(19)20;;/h3-6,11-12,17,21-22H,7-10,13-16,18H2,1-2H3;4-5,10,12H,3,6-9H2,1-2H3;3-4,9,11H,2,5-8H2,1H3,(H,17,20);1H4;.
What are the key properties of CID 159245727?
CID 159245727 has a molecular weight of 1136.02 g/mol, XLogP of 8.94, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159245727 is sourced from PubChem (CID 159245727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).