CID 159450586

C64H88B40F4N12O14 — CID 159450586

IUPAC—
SMILESCC(=O)c1nn(CC(=O)O)c2ccccc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.[B]B([B])B([B])B(B([B])[B])B1CC1CN.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21B10FN4O3.C13H21B10FN2O3.C11H10N2O3.C10H16FNO4.C8H13B10FN2O.C3H7B10N/c1-11(35)18-14-4-2-3-5-15(14)34(32-18)10-17(36)33-9-13(30)6-16(33)19(37)31-8-12-7-25(12)29(27(22)23)28(24)26(20)21;1-13(2,3)29-12(28)26-7-9(24)4-10(26)11(27)25-6-8-5-19(8)23(21(16)17)22(18)20(14)15;1-7(14)11-8-4-2-3-5-9(8)13(12-11)6-10(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-15(10)17(13)18(16(11)12)14-2-5(14)3-21-8(22)7-1-6(19)4-20-7;4-10(5)12(8)13(11(6)7)9-1-3(9)2-14/h2-5,12-13,16H,6-10H2,1H3,(H,31,37);8-10H,4-7H2,1-3H3,(H,25,27);2-5H,6H2,1H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);5-7,20H,1-4H2,(H,21,22);3H,1-2,14H2/t12?,13-,16+;8?,9-,10+;;6-,7+;5?,6-,7+;/m11.11./s1
InChIKeyRZXXVXLYXQJRPY-LJADIDFSSA-N
MW1757.95 g/mol
LogP-8.78
Rot. Bonds33

About CID 159450586

CID 159450586 (PubChem CID 159450586) has the molecular formula C64H88B40F4N12O14 and a molecular weight of 1757.95 g/mol.

Molecular Properties

Compound NameCID 159450586
PubChem CID159450586
Molecular FormulaC64H88B40F4N12O14
Molecular Weight1757.95 g/mol
Exact Mass1765.02
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)O)c2ccccc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.[B]B([B])B([B])B(B([B])[B])B1CC1CN.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21B10FN4O3.C13H21B10FN2O3.C11H10N2O3.C10H16FNO4.C8H13B10FN2O.C3H7B10N/c1-11(35)18-14-4-2-3-5-15(14)34(32-18)10-17(36)33-9-13(30)6-16(33)19(37)31-8-12-7-25(12)29(27(22)23)28(24)26(20)21;1-13(2,3)29-12(28)26-7-9(24)4-10(26)11(27)25-6-8-5-19(8)23(21(16)17)22(18)20(14)15;1-7(14)11-8-4-2-3-5-9(8)13(12-11)6-10(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-15(10)17(13)18(16(11)12)14-2-5(14)3-21-8(22)7-1-6(19)4-20-7;4-10(5)12(8)13(11(6)7)9-1-3(9)2-14/h2-5,12-13,16H,6-10H2,1H3,(H,31,37);8-10H,4-7H2,1-3H3,(H,25,27);2-5H,6H2,1H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);5-7,20H,1-4H2,(H,21,22);3H,1-2,14H2/t12?,13-,16+;8?,9-,10+;;6-,7+;5?,6-,7+;/m11.11./s1
InChIKeyRZXXVXLYXQJRPY-LJADIDFSSA-N
XLogP-8.78
TPSA349.12 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.95
LogP ≤ 5-8.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylindazol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(cuban-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-(cuban-1-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate;cuban-1-ylmethanamine;(2S,4R)-N-(cuban-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 157497664

Frequently Asked Questions

What is the IUPAC name of CID 159450586?
The IUPAC name of CID 159450586 (CID 159450586) is not available.
What is the SMILES notation for CID 159450586?
The canonical SMILES for CID 159450586 is CC(=O)c1nn(CC(=O)O)c2ccccc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.[B]B([B])B([B])B(B([B])[B])B1CC1CN.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2ccccc21.[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 159450586?
The InChIKey is RZXXVXLYXQJRPY-LJADIDFSSA-N. The full InChI is InChI=1S/C19H21B10FN4O3.C13H21B10FN2O3.C11H10N2O3.C10H16FNO4.C8H13B10FN2O.C3H7B10N/c1-11(35)18-14-4-2-3-5-15(14)34(32-18)10-17(36)33-9-13(30)6-16(33)19(37)31-8-12-7-25(12)29(27(22)23)28(24)26(20)21;1-13(2,3)29-12(28)26-7-9(24)4-10(26)11(27)25-6-8-5-19(8)23(21(16)17)22(18)20(14)15;1-7(14)11-8-4-2-3-5-9(8)13(12-11)6-10(15)16;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-15(10)17(13)18(16(11)12)14-2-5(14)3-21-8(22)7-1-6(19)4-20-7;4-10(5)12(8)13(11(6)7)9-1-3(9)2-14/h2-5,12-13,16H,6-10H2,1H3,(H,31,37);8-10H,4-7H2,1-3H3,(H,25,27);2-5H,6H2,1H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,13,14);5-7,20H,1-4H2,(H,21,22);3H,1-2,14H2/t12?,13-,16+;8?,9-,10+;;6-,7+;5?,6-,7+;/m11.11./s1.
What are the key properties of CID 159450586?
CID 159450586 has a molecular weight of 1757.95 g/mol, XLogP of -8.78, 33 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159450586 is sourced from PubChem (CID 159450586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).