CID 159276325

C65H80Cl5F2N9O9 — CID 159276325

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.CN(C)C(=O)[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C33H39Cl2FN4O4.C24H24Cl2FN3O3.C8H16N2O2.ClH/c1-31(2)10-12-32(13-11-31)16-20(22(41)15-18-5-7-23(44-17-18)29(42)40(3)4)25(19-9-14-37-27(35)26(19)36)33(32)21-6-8-24(34)38-28(21)39-30(33)43;1-22(2)6-8-23(9-7-22)11-13(20(31)32)16(12-5-10-28-18(26)17(12)27)24(23)14-3-4-15(25)29-19(14)30-21(24)33;1-10(2)8(11)7-4-3-6(9)5-12-7;/h6,8-9,14,18,20,23,25H,5,7,10-13,15-17H2,1-4H3,(H,38,39,43);3-5,10,13,16H,6-9,11H2,1-2H3,(H,31,32)(H,29,30,33);6-7H,3-5,9H2,1-2H3;1H/t18-,20-,23-,25-,33+;13-,16+,24-;6-,7+;/m011./s1
InChIKeyPEAWNEDHOPFECS-CNALFDCLSA-N
MW1346.67 g/mol
LogP11.94
Rot. Bonds8

About CID 159276325

CID 159276325 (PubChem CID 159276325) has the molecular formula C65H80Cl5F2N9O9 and a molecular weight of 1346.67 g/mol.

Molecular Properties

Compound NameCID 159276325
PubChem CID159276325
Molecular FormulaC65H80Cl5F2N9O9
Molecular Weight1346.67 g/mol
Exact Mass1343.45
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.CN(C)C(=O)[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C33H39Cl2FN4O4.C24H24Cl2FN3O3.C8H16N2O2.ClH/c1-31(2)10-12-32(13-11-31)16-20(22(41)15-18-5-7-23(44-17-18)29(42)40(3)4)25(19-9-14-37-27(35)26(19)36)33(32)21-6-8-24(34)38-28(21)39-30(33)43;1-22(2)6-8-23(9-7-22)11-13(20(31)32)16(12-5-10-28-18(26)17(12)27)24(23)14-3-4-15(25)29-19(14)30-21(24)33;1-10(2)8(11)7-4-3-6(9)5-12-7;/h6,8-9,14,18,20,23,25H,5,7,10-13,15-17H2,1-4H3,(H,38,39,43);3-5,10,13,16H,6-9,11H2,1-2H3,(H,31,32)(H,29,30,33);6-7H,3-5,9H2,1-2H3;1H/t18-,20-,23-,25-,33+;13-,16+,24-;6-,7+;/m011./s1
InChIKeyPEAWNEDHOPFECS-CNALFDCLSA-N
XLogP11.94
TPSA249.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.67
LogP ≤ 511.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159276325?
The IUPAC name of CID 159276325 (CID 159276325) is not available.
What is the SMILES notation for CID 159276325?
The canonical SMILES for CID 159276325 is CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CO1.CN(C)C(=O)[C@@H]1CC[C@@H](N)CO1.Cl.
What is the InChIKey of CID 159276325?
The InChIKey is PEAWNEDHOPFECS-CNALFDCLSA-N. The full InChI is InChI=1S/C33H39Cl2FN4O4.C24H24Cl2FN3O3.C8H16N2O2.ClH/c1-31(2)10-12-32(13-11-31)16-20(22(41)15-18-5-7-23(44-17-18)29(42)40(3)4)25(19-9-14-37-27(35)26(19)36)33(32)21-6-8-24(34)38-28(21)39-30(33)43;1-22(2)6-8-23(9-7-22)11-13(20(31)32)16(12-5-10-28-18(26)17(12)27)24(23)14-3-4-15(25)29-19(14)30-21(24)33;1-10(2)8(11)7-4-3-6(9)5-12-7;/h6,8-9,14,18,20,23,25H,5,7,10-13,15-17H2,1-4H3,(H,38,39,43);3-5,10,13,16H,6-9,11H2,1-2H3,(H,31,32)(H,29,30,33);6-7H,3-5,9H2,1-2H3;1H/t18-,20-,23-,25-,33+;13-,16+,24-;6-,7+;/m011./s1.
What are the key properties of CID 159276325?
CID 159276325 has a molecular weight of 1346.67 g/mol, XLogP of 11.94, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159276325 is sourced from PubChem (CID 159276325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).