CID 159252999

C44H51BBrN6O10 — CID 159252999

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cn3cncc23)C1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C22H25N3O4.C16H20BrN3O3.C6H6BO3/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;1-16(2,3)23-15(21)19-5-4-12(9-19)22-14-6-11(17)8-20-10-18-7-13(14)20;8-5-1-3-6(4-2-5)10-7-9/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;6-8,10,12H,4-5,9H2,1-3H3;1-4,8-9H/t18-;12-;/m00./s1
InChIKeyHGADYIJAWXCORE-WLEOJCQLSA-N
MW914.64 g/mol
LogP7.88
Rot. Bonds7

About CID 159252999

CID 159252999 (PubChem CID 159252999) has the molecular formula C44H51BBrN6O10 and a molecular weight of 914.64 g/mol.

Molecular Properties

Compound NameCID 159252999
PubChem CID159252999
Molecular FormulaC44H51BBrN6O10
Molecular Weight914.64 g/mol
Exact Mass913.29
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cn3cncc23)C1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C22H25N3O4.C16H20BrN3O3.C6H6BO3/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;1-16(2,3)23-15(21)19-5-4-12(9-19)22-14-6-11(17)8-20-10-18-7-13(14)20;8-5-1-3-6(4-2-5)10-7-9/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;6-8,10,12H,4-5,9H2,1-3H3;1-4,8-9H/t18-;12-;/m00./s1
InChIKeyHGADYIJAWXCORE-WLEOJCQLSA-N
XLogP7.88
TPSA182.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.64
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
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tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
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tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate
CID 118644943
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432

Frequently Asked Questions

What is the IUPAC name of CID 159252999?
The IUPAC name of CID 159252999 (CID 159252999) is not available.
What is the SMILES notation for CID 159252999?
The canonical SMILES for CID 159252999 is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Br)cn3cncc23)C1.O[B]Oc1ccc(O)cc1.
What is the InChIKey of CID 159252999?
The InChIKey is HGADYIJAWXCORE-WLEOJCQLSA-N. The full InChI is InChI=1S/C22H25N3O4.C16H20BrN3O3.C6H6BO3/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;1-16(2,3)23-15(21)19-5-4-12(9-19)22-14-6-11(17)8-20-10-18-7-13(14)20;8-5-1-3-6(4-2-5)10-7-9/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;6-8,10,12H,4-5,9H2,1-3H3;1-4,8-9H/t18-;12-;/m00./s1.
What are the key properties of CID 159252999?
CID 159252999 has a molecular weight of 914.64 g/mol, XLogP of 7.88, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159252999 is sourced from PubChem (CID 159252999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).