CID 102222907

C31H33BrN2O8 — CID 102222907

IUPAC—
SMILESCCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1
InChIKeyGAYJYRZNHBDTQS-MLBHNUEESA-N
MW641.51 g/mol
LogP5.01
Rot. Bonds5

About CID 102222907

CID 102222907 (PubChem CID 102222907) has the molecular formula C31H33BrN2O8 and a molecular weight of 641.51 g/mol.

Molecular Properties

Compound NameCID 102222907
PubChem CID102222907
Molecular FormulaC31H33BrN2O8
Molecular Weight641.51 g/mol
Exact Mass640.14
IUPAC Name—
SMILESCCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12
InChIInChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1
InChIKeyGAYJYRZNHBDTQS-MLBHNUEESA-N
XLogP5.01
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 102222907 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 102222907?
The IUPAC name of CID 102222907 (CID 102222907) is not available.
What is the SMILES notation for CID 102222907?
The canonical SMILES for CID 102222907 is CCOC(=O)C[C@@H]1C[C@]2(C(=O)Nc3ccccc32)[C@@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc12.
What is the InChIKey of CID 102222907?
The InChIKey is GAYJYRZNHBDTQS-MLBHNUEESA-N. The full InChI is InChI=1S/C31H33BrN2O8/c1-6-40-23(35)14-17-16-30(19-10-8-9-11-21(19)33-26(30)37)24(25(36)41-7-2)31(17)20-13-12-18(32)15-22(20)34(27(31)38)28(39)42-29(3,4)5/h8-13,15,17,24H,6-7,14,16H2,1-5H3,(H,33,37)/t17-,24-,30-,31-/m1/s1.
What are the key properties of CID 102222907?
CID 102222907 has a molecular weight of 641.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102222907 is sourced from PubChem (CID 102222907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).