CID 158455157

C58H61Cl3N16O5 — CID 158455157

IUPAC—
SMILESCN(C)c1ccc2nccc(Cl)c2c1.Cc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cl.Cl.OOO
InChIInChI=1S/C29H28N8O.C18H18N6O.C11H11ClN2.2ClH.H2O3/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;1-14(2)8-3-4-11-9(7-8)10(12)5-6-13-11;;;1-3-2/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);3-7H,1-2H3;2*1H;1-2H
InChIKeyAPIOYSRZFAQMCG-UHFFFAOYSA-N
MW1168.59 g/mol
LogP12.41
Rot. Bonds12

About CID 158455157

CID 158455157 (PubChem CID 158455157) has the molecular formula C58H61Cl3N16O5 and a molecular weight of 1168.59 g/mol.

Molecular Properties

Compound NameCID 158455157
PubChem CID158455157
Molecular FormulaC58H61Cl3N16O5
Molecular Weight1168.59 g/mol
Exact Mass1166.41
IUPAC Name—
SMILESCN(C)c1ccc2nccc(Cl)c2c1.Cc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cl.Cl.OOO
InChIInChI=1S/C29H28N8O.C18H18N6O.C11H11ClN2.2ClH.H2O3/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;1-14(2)8-3-4-11-9(7-8)10(12)5-6-13-11;;;1-3-2/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);3-7H,1-2H3;2*1H;1-2H
InChIKeyAPIOYSRZFAQMCG-UHFFFAOYSA-N
XLogP12.41
TPSA305.86 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.59
LogP ≤ 512.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 158455157 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158455157?
The IUPAC name of CID 158455157 (CID 158455157) is not available.
What is the SMILES notation for CID 158455157?
The canonical SMILES for CID 158455157 is CN(C)c1ccc2nccc(Cl)c2c1.Cc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc(N(C)C)cc45)cc3)cc2)nc(N)n1.Cl.Cl.OOO.
What is the InChIKey of CID 158455157?
The InChIKey is APIOYSRZFAQMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O.C18H18N6O.C11H11ClN2.2ClH.H2O3/c1-18-16-27(36-29(30)32-18)34-21-8-10-22(11-9-21)35-28(38)19-4-6-20(7-5-19)33-26-14-15-31-25-13-12-23(37(2)3)17-24(25)26;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;1-14(2)8-3-4-11-9(7-8)10(12)5-6-13-11;;;1-3-2/h4-17H,1-3H3,(H,31,33)(H,35,38)(H3,30,32,34,36);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);3-7H,1-2H3;2*1H;1-2H.
What are the key properties of CID 158455157?
CID 158455157 has a molecular weight of 1168.59 g/mol, XLogP of 12.41, 12 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158455157 is sourced from PubChem (CID 158455157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).