CID 159660741

C96H111ClIN15O10 — CID 159660741

About CID 159660741

CID 159660741 (PubChem CID 159660741) has the molecular formula C96H111ClIN15O10 and a molecular weight of 1811.45 g/mol.

Molecular Properties

• Compound Name: CID 159660741
• PubChem CID: 159660741
• Molecular Formula: C96H111ClIN15O10
• Molecular Weight: 1811.45 g/mol
• Exact Mass: 1809.79
• IUPAC Name: —
• SMILES: COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(I)=C[C@@]21C.COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.COc1nc(Cl)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccnc4)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H]
• InChI: InChI=1S/C21H20N4O2.C20H20IN3O2.C20H23N3O2.C20H21N3O2.C15H19ClN2O2.4H2/c1-12-15-8-7-14-18(21(15,2)10-16(22-3)17(12)26)24-19(25-20(14)27-4)13-6-5-9-23-11-13;1-11-14-7-6-13-17(20(14,2)9-15(21)16(11)25)23-18(24-19(13)26-3)12-5-4-8-22-10-12;2*1-12-15-7-6-14-17(20(15,2)9-8-16(12)24)22-18(23-19(14)25-3)13-5-4-10-21-11-13;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;;;;/h5-6,9-12,15H,7-8H2,1-2,4H3;4-5,8-11,14H,6-7H2,1-3H3;4-5,10-12,15H,6-9H2,1-3H3;4-5,8-12,15H,6-7H2,1-3H3;8,10H,4-7H2,1-3H3;4*1H/t12-,15-,21-;11-,14-,20-;2*12-,15-,20-;8-,10-,15-;;;;/m11111..../s1/i;;;;;3*1+2T;1+2
• InChIKey: MSTQJIOHNXAFDE-WKHGBBEASA-N
• XLogP: 17.74
• TPSA: 316.32 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.45
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159660741?

The IUPAC name of CID 159660741 (CID 159660741) is not available.

What is the SMILES notation for CID 159660741?

The canonical SMILES for CID 159660741 is COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(I)=C[C@@]21C.COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.COc1nc(-c2cccnc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.COc1nc(Cl)nc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C.[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccnc4)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].

What is the InChIKey of CID 159660741?

The InChIKey is MSTQJIOHNXAFDE-WKHGBBEASA-N. The full InChI is InChI=1S/C21H20N4O2.C20H20IN3O2.C20H23N3O2.C20H21N3O2.C15H19ClN2O2.4H2/c1-12-15-8-7-14-18(21(15,2)10-16(22-3)17(12)26)24-19(25-20(14)27-4)13-6-5-9-23-11-13;1-11-14-7-6-13-17(20(14,2)9-15(21)16(11)25)23-18(24-19(13)26-3)12-5-4-8-22-10-12;2*1-12-15-7-6-14-17(20(15,2)9-8-16(12)24)22-18(23-19(14)25-3)13-5-4-10-21-11-13;1-8-10-5-4-9-12(15(10,2)7-6-11(8)19)17-14(16)18-13(9)20-3;;;;/h5-6,9-12,15H,7-8H2,1-2,4H3;4-5,8-11,14H,6-7H2,1-3H3;4-5,10-12,15H,6-9H2,1-3H3;4-5,8-12,15H,6-7H2,1-3H3;8,10H,4-7H2,1-3H3;4*1H/t12-,15-,21-;11-,14-,20-;2*12-,15-,20-;8-,10-,15-;;;;/m11111..../s1/i;;;;;3*1+2T;1+2.

What are the key properties of CID 159660741?

CID 159660741 has a molecular weight of 1811.45 g/mol, XLogP of 17.74, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159660741 is sourced from PubChem (CID 159660741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).