CID 158623560

C50H68BrN9O8 — CID 158623560

IUPAC—
SMILESCCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C.CCOC(=O)c1cnc(Br)nc1C.CCOC(=O)c1cnc(N)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)O.[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C18H22N2O2.C16H18N2O2.C8H9BrN2O2.C8H11N3O2.4H2/c1-6-22-17(21)15-11-19-16(20-12(15)2)13-7-9-14(10-8-13)18(3,4)5;1-10-13(15(19)20)9-17-14(18-10)11-5-7-12(8-6-11)16(2,3)4;2*1-3-13-7(12)6-4-10-8(9)11-5(6)2;;;;/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,19,20);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);4*1H/i;;;;2*1+2T;2*1+2
InChIKeyHYHLWOLQBQPCIL-LXAYKPPISA-N
MW1015.10 g/mol
LogP10.63
Rot. Bonds9

About CID 158623560

CID 158623560 (PubChem CID 158623560) has the molecular formula C50H68BrN9O8 and a molecular weight of 1015.10 g/mol.

Molecular Properties

Compound NameCID 158623560
PubChem CID158623560
Molecular FormulaC50H68BrN9O8
Molecular Weight1015.10 g/mol
Exact Mass1013.49
IUPAC Name—
SMILESCCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C.CCOC(=O)c1cnc(Br)nc1C.CCOC(=O)c1cnc(N)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)O.[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C18H22N2O2.C16H18N2O2.C8H9BrN2O2.C8H11N3O2.4H2/c1-6-22-17(21)15-11-19-16(20-12(15)2)13-7-9-14(10-8-13)18(3,4)5;1-10-13(15(19)20)9-17-14(18-10)11-5-7-12(8-6-11)16(2,3)4;2*1-3-13-7(12)6-4-10-8(9)11-5(6)2;;;;/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,19,20);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);4*1H/i;;;;2*1+2T;2*1+2
InChIKeyHYHLWOLQBQPCIL-LXAYKPPISA-N
XLogP10.63
TPSA245.34 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.10
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158623560?
The IUPAC name of CID 158623560 (CID 158623560) is not available.
What is the SMILES notation for CID 158623560?
The canonical SMILES for CID 158623560 is CCOC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C.CCOC(=O)c1cnc(Br)nc1C.CCOC(=O)c1cnc(N)nc1C.Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)O.[3H][3H].[3H][3H].[H][3H].[H][3H].
What is the InChIKey of CID 158623560?
The InChIKey is HYHLWOLQBQPCIL-LXAYKPPISA-N. The full InChI is InChI=1S/C18H22N2O2.C16H18N2O2.C8H9BrN2O2.C8H11N3O2.4H2/c1-6-22-17(21)15-11-19-16(20-12(15)2)13-7-9-14(10-8-13)18(3,4)5;1-10-13(15(19)20)9-17-14(18-10)11-5-7-12(8-6-11)16(2,3)4;2*1-3-13-7(12)6-4-10-8(9)11-5(6)2;;;;/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,19,20);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);4*1H/i;;;;2*1+2T;2*1+2.
What are the key properties of CID 158623560?
CID 158623560 has a molecular weight of 1015.10 g/mol, XLogP of 10.63, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158623560 is sourced from PubChem (CID 158623560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).