CID 44569185

C35H31N3O2 — CID 44569185

IUPAC—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H31N3O2/c1-38-22-27(21-24-13-5-2-6-14-24)32(39)34(23-38)30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)37-35(34)28-19-11-12-20-29(28)36-33(35)40/h2-21,30-31,37H,22-23H2,1H3,(H,36,40)/b27-21+/t30-,31-,34-,35-/m0/s1
InChIKeyFQCDHZNFVPNLOR-LMWDGFSMSA-N
MW525.65 g/mol
LogP5.55
Rot. Bonds3

About CID 44569185

CID 44569185 (PubChem CID 44569185) has the molecular formula C35H31N3O2 and a molecular weight of 525.65 g/mol.

Molecular Properties

Compound NameCID 44569185
PubChem CID44569185
Molecular FormulaC35H31N3O2
Molecular Weight525.65 g/mol
Exact Mass525.24
IUPAC Name—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C35H31N3O2/c1-38-22-27(21-24-13-5-2-6-14-24)32(39)34(23-38)30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)37-35(34)28-19-11-12-20-29(28)36-33(35)40/h2-21,30-31,37H,22-23H2,1H3,(H,36,40)/b27-21+/t30-,31-,34-,35-/m0/s1
InChIKeyFQCDHZNFVPNLOR-LMWDGFSMSA-N
XLogP5.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 44569185?
The IUPAC name of CID 44569185 (CID 44569185) is not available.
What is the SMILES notation for CID 44569185?
The canonical SMILES for CID 44569185 is CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 44569185?
The InChIKey is FQCDHZNFVPNLOR-LMWDGFSMSA-N. The full InChI is InChI=1S/C35H31N3O2/c1-38-22-27(21-24-13-5-2-6-14-24)32(39)34(23-38)30(25-15-7-3-8-16-25)31(26-17-9-4-10-18-26)37-35(34)28-19-11-12-20-29(28)36-33(35)40/h2-21,30-31,37H,22-23H2,1H3,(H,36,40)/b27-21+/t30-,31-,34-,35-/m0/s1.
What are the key properties of CID 44569185?
CID 44569185 has a molecular weight of 525.65 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44569185 is sourced from PubChem (CID 44569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).