CID 161286869

C73H76BN17O7U — CID 161286869

IUPAC—
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)CC#N)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)CC#N)C4)c23)cc1.[3H][B].[U]
InChIInChI=1S/C28H28N6O3.C25H27N5O2.C20H20N6O2.BH.U/c1-19-3-7-23(8-4-19)37-24-12-15-30-28-26(24)27(31-21-13-16-33(18-21)25(35)11-14-29)32-34(28)17-20-5-9-22(36-2)10-6-20;1-17-3-7-21(8-4-17)32-22-12-14-27-25-23(22)24(28-19-11-13-26-15-19)29-30(25)16-18-5-9-20(31-2)10-6-18;1-13-2-4-15(5-3-13)28-16-7-10-22-19-18(16)20(25-24-19)23-14-8-11-26(12-14)17(27)6-9-21;;/h3-10,12,15,21H,11,13,16-18H2,1-2H3,(H,31,32);3-10,12,14,19,26H,11,13,15-16H2,1-2H3,(H,28,29);2-5,7,10,14H,6,8,11-12H2,1H3,(H2,22,23,24,25);1H;/t21-;19-;14-;;/m111../s1/i;;;1T;
InChIKeyLHKIBMOKGLAITO-RFEUMAAOSA-N
MW1554.37 g/mol
LogP11.21
Rot. Bonds20

About CID 161286869

CID 161286869 (PubChem CID 161286869) has the molecular formula C73H76BN17O7U and a molecular weight of 1554.37 g/mol.

Molecular Properties

Compound NameCID 161286869
PubChem CID161286869
Molecular FormulaC73H76BN17O7U
Molecular Weight1554.37 g/mol
Exact Mass1553.68
IUPAC Name—
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)CC#N)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)CC#N)C4)c23)cc1.[3H][B].[U]
InChIInChI=1S/C28H28N6O3.C25H27N5O2.C20H20N6O2.BH.U/c1-19-3-7-23(8-4-19)37-24-12-15-30-28-26(24)27(31-21-13-16-33(18-21)25(35)11-14-29)32-34(28)17-20-5-9-22(36-2)10-6-20;1-17-3-7-21(8-4-17)32-22-12-14-27-25-23(22)24(28-19-11-13-26-15-19)29-30(25)16-18-5-9-20(31-2)10-6-18;1-13-2-4-15(5-3-13)28-16-7-10-22-19-18(16)20(25-24-19)23-14-8-11-26(12-14)17(27)6-9-21;;/h3-10,12,15,21H,11,13,16-18H2,1-2H3,(H,31,32);3-10,12,14,19,26H,11,13,15-16H2,1-2H3,(H,28,29);2-5,7,10,14H,6,8,11-12H2,1H3,(H2,22,23,24,25);1H;/t21-;19-;14-;;/m111../s1/i;;;1T;
InChIKeyLHKIBMOKGLAITO-RFEUMAAOSA-N
XLogP11.21
TPSA285.46 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.37
LogP ≤ 511.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161286869?
The IUPAC name of CID 161286869 (CID 161286869) is not available.
What is the SMILES notation for CID 161286869?
The canonical SMILES for CID 161286869 is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)CC#N)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)CC#N)C4)c23)cc1.[3H][B].[U].
What is the InChIKey of CID 161286869?
The InChIKey is LHKIBMOKGLAITO-RFEUMAAOSA-N. The full InChI is InChI=1S/C28H28N6O3.C25H27N5O2.C20H20N6O2.BH.U/c1-19-3-7-23(8-4-19)37-24-12-15-30-28-26(24)27(31-21-13-16-33(18-21)25(35)11-14-29)32-34(28)17-20-5-9-22(36-2)10-6-20;1-17-3-7-21(8-4-17)32-22-12-14-27-25-23(22)24(28-19-11-13-26-15-19)29-30(25)16-18-5-9-20(31-2)10-6-18;1-13-2-4-15(5-3-13)28-16-7-10-22-19-18(16)20(25-24-19)23-14-8-11-26(12-14)17(27)6-9-21;;/h3-10,12,15,21H,11,13,16-18H2,1-2H3,(H,31,32);3-10,12,14,19,26H,11,13,15-16H2,1-2H3,(H,28,29);2-5,7,10,14H,6,8,11-12H2,1H3,(H2,22,23,24,25);1H;/t21-;19-;14-;;/m111../s1/i;;;1T;.
What are the key properties of CID 161286869?
CID 161286869 has a molecular weight of 1554.37 g/mol, XLogP of 11.21, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161286869 is sourced from PubChem (CID 161286869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).