CID 162224687

C53H69BBrN11O8S2 — CID 162224687

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.[B]C1=CSC(n2ccnc2)C1
InChIInChI=1S/C23H26N6O3S.C17H22BrN3O3.C7H7BN2S.C6H14O2/c1-21(2)12-22(6-9-30-21)13-23(27-19(24)28(3)32-23)16-10-15(4-5-17(16)31-22)18-11-26-20(33-18)29-8-7-25-14-29;1-15(2)9-16(6-7-22-15)10-17(20-14(19)21(3)24-17)12-8-11(18)4-5-13(12)23-16;8-6-3-7(11-4-6)10-2-1-9-5-10;1-5(2,7)6(3,4)8/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H2,24,27);4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20);1-2,4-5,7H,3H2;7-8H,1-4H3
InChIKeyCGGCZVPKWSHHHP-UHFFFAOYSA-N
MW1143.05 g/mol
LogP8.41
Rot. Bonds4

About CID 162224687

CID 162224687 (PubChem CID 162224687) has the molecular formula C53H69BBrN11O8S2 and a molecular weight of 1143.05 g/mol.

Molecular Properties

Compound NameCID 162224687
PubChem CID162224687
Molecular FormulaC53H69BBrN11O8S2
Molecular Weight1143.05 g/mol
Exact Mass1141.40
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.[B]C1=CSC(n2ccnc2)C1
InChIInChI=1S/C23H26N6O3S.C17H22BrN3O3.C7H7BN2S.C6H14O2/c1-21(2)12-22(6-9-30-21)13-23(27-19(24)28(3)32-23)16-10-15(4-5-17(16)31-22)18-11-26-20(33-18)29-8-7-25-14-29;1-15(2)9-16(6-7-22-15)10-17(20-14(19)21(3)24-17)12-8-11(18)4-5-13(12)23-16;8-6-3-7(11-4-6)10-2-1-9-5-10;1-5(2,7)6(3,4)8/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H2,24,27);4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20);1-2,4-5,7H,3H2;7-8H,1-4H3
InChIKeyCGGCZVPKWSHHHP-UHFFFAOYSA-N
XLogP8.41
TPSA227.61 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.05
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2'-amino-2-(2,2-dimethyloxan-4-yl)-6-(2-imidazol-1-yl-1,3-thiazol-5-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424374
2'-(2,2-dimethyloxan-4-yl)-6'-(2-imidazol-1-yl-1,3-thiazol-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424826
CID 58424720
CID 58424720
CID 161321330
CID 161321330
CID 58424052
CID 58424052
CID 159838090
CID 159838090
CID 159106352
CID 159106352
CID 91212084
CID 91212084
CID 58424673
CID 58424673
6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159783200
CID 58423862
CID 58423862
CID 70239648
CID 70239648

Frequently Asked Questions

What is the IUPAC name of CID 162224687?
The IUPAC name of CID 162224687 (CID 162224687) is not available.
What is the SMILES notation for CID 162224687?
The canonical SMILES for CID 162224687 is CC(C)(O)C(C)(C)O.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4cnc(-n5ccnc5)s4)cc32)N=C1N.CN1OC2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.[B]C1=CSC(n2ccnc2)C1.
What is the InChIKey of CID 162224687?
The InChIKey is CGGCZVPKWSHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S.C17H22BrN3O3.C7H7BN2S.C6H14O2/c1-21(2)12-22(6-9-30-21)13-23(27-19(24)28(3)32-23)16-10-15(4-5-17(16)31-22)18-11-26-20(33-18)29-8-7-25-14-29;1-15(2)9-16(6-7-22-15)10-17(20-14(19)21(3)24-17)12-8-11(18)4-5-13(12)23-16;8-6-3-7(11-4-6)10-2-1-9-5-10;1-5(2,7)6(3,4)8/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H2,24,27);4-5,8H,6-7,9-10H2,1-3H3,(H2,19,20);1-2,4-5,7H,3H2;7-8H,1-4H3.
What are the key properties of CID 162224687?
CID 162224687 has a molecular weight of 1143.05 g/mol, XLogP of 8.41, 4 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162224687 is sourced from PubChem (CID 162224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).