CID 122212129

C29H24ClN3O3 — CID 122212129

IUPAC—
SMILESO=C1CC2(C(=O)N1c1ccccc1)C1CCCN1C1(C(=O)Nc3ccccc31)C2c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O3/c30-19-14-12-18(13-15-19)25-28(17-24(34)33(27(28)36)20-7-2-1-3-8-20)23-11-6-16-32(23)29(25)21-9-4-5-10-22(21)31-26(29)35/h1-5,7-10,12-15,23,25H,6,11,16-17H2,(H,31,35)
InChIKeyLDVZACJWLNXVAR-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.70
Rot. Bonds2

About CID 122212129

CID 122212129 (PubChem CID 122212129) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol.

Molecular Properties

Compound NameCID 122212129
PubChem CID122212129
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC Name—
SMILESO=C1CC2(C(=O)N1c1ccccc1)C1CCCN1C1(C(=O)Nc3ccccc31)C2c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O3/c30-19-14-12-18(13-15-19)25-28(17-24(34)33(27(28)36)20-7-2-1-3-8-20)23-11-6-16-32(23)29(25)21-9-4-5-10-22(21)31-26(29)35/h1-5,7-10,12-15,23,25H,6,11,16-17H2,(H,31,35)
InChIKeyLDVZACJWLNXVAR-UHFFFAOYSA-N
XLogP4.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 122212129?
The IUPAC name of CID 122212129 (CID 122212129) is not available.
What is the SMILES notation for CID 122212129?
The canonical SMILES for CID 122212129 is O=C1CC2(C(=O)N1c1ccccc1)C1CCCN1C1(C(=O)Nc3ccccc31)C2c1ccc(Cl)cc1.
What is the InChIKey of CID 122212129?
The InChIKey is LDVZACJWLNXVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c30-19-14-12-18(13-15-19)25-28(17-24(34)33(27(28)36)20-7-2-1-3-8-20)23-11-6-16-32(23)29(25)21-9-4-5-10-22(21)31-26(29)35/h1-5,7-10,12-15,23,25H,6,11,16-17H2,(H,31,35).
What are the key properties of CID 122212129?
CID 122212129 has a molecular weight of 497.98 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122212129 is sourced from PubChem (CID 122212129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).