CID 90655337

C37H31N3O3 — CID 90655337

IUPAC—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H31N3O3/c1-2-31(41)40-23-28(22-25-14-6-3-7-15-25)34(42)36(24-40)32(26-16-8-4-9-17-26)33(27-18-10-5-11-19-27)39-37(36)29-20-12-13-21-30(29)38-35(37)43/h2-22,32-33,39H,1,23-24H2,(H,38,43)/b28-22+
InChIKeyIKSKRQXHVURXBT-XAYXJRQQSA-N
MW565.67 g/mol
LogP5.63
Rot. Bonds4

About CID 90655337

CID 90655337 (PubChem CID 90655337) has the molecular formula C37H31N3O3 and a molecular weight of 565.67 g/mol.

Molecular Properties

Compound NameCID 90655337
PubChem CID90655337
Molecular FormulaC37H31N3O3
Molecular Weight565.67 g/mol
Exact Mass565.24
IUPAC Name—
SMILESC=CC(=O)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C37H31N3O3/c1-2-31(41)40-23-28(22-25-14-6-3-7-15-25)34(42)36(24-40)32(26-16-8-4-9-17-26)33(27-18-10-5-11-19-27)39-37(36)29-20-12-13-21-30(29)38-35(37)43/h2-22,32-33,39H,1,23-24H2,(H,38,43)/b28-22+
InChIKeyIKSKRQXHVURXBT-XAYXJRQQSA-N
XLogP5.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of CID 90655337?
The IUPAC name of CID 90655337 (CID 90655337) is not available.
What is the SMILES notation for CID 90655337?
The canonical SMILES for CID 90655337 is C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)C2(C1)C(c1ccccc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655337?
The InChIKey is IKSKRQXHVURXBT-XAYXJRQQSA-N. The full InChI is InChI=1S/C37H31N3O3/c1-2-31(41)40-23-28(22-25-14-6-3-7-15-25)34(42)36(24-40)32(26-16-8-4-9-17-26)33(27-18-10-5-11-19-27)39-37(36)29-20-12-13-21-30(29)38-35(37)43/h2-22,32-33,39H,1,23-24H2,(H,38,43)/b28-22+.
What are the key properties of CID 90655337?
CID 90655337 has a molecular weight of 565.67 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655337 is sourced from PubChem (CID 90655337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).