CID 44569188

C37H35N3O4 — CID 44569188

IUPAC—
SMILESCOc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C37H35N3O4/c1-40-22-27(21-24-13-17-28(43-2)18-14-24)34(41)36(23-40)32(25-15-19-29(44-3)20-16-25)33(26-9-5-4-6-10-26)39-37(36)30-11-7-8-12-31(30)38-35(37)42/h4-21,32-33,39H,22-23H2,1-3H3,(H,38,42)/b27-21+/t32-,33-,36-,37-/m0/s1
InChIKeyVQRVHKAHDJBKTH-XIHBTWGSSA-N
MW585.70 g/mol
LogP5.56
Rot. Bonds5

About CID 44569188

CID 44569188 (PubChem CID 44569188) has the molecular formula C37H35N3O4 and a molecular weight of 585.70 g/mol.

Molecular Properties

Compound NameCID 44569188
PubChem CID44569188
Molecular FormulaC37H35N3O4
Molecular Weight585.70 g/mol
Exact Mass585.26
IUPAC Name—
SMILESCOc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C37H35N3O4/c1-40-22-27(21-24-13-17-28(43-2)18-14-24)34(41)36(23-40)32(25-15-19-29(44-3)20-16-25)33(26-9-5-4-6-10-26)39-37(36)30-11-7-8-12-31(30)38-35(37)42/h4-21,32-33,39H,22-23H2,1-3H3,(H,38,42)/b27-21+/t32-,33-,36-,37-/m0/s1
InChIKeyVQRVHKAHDJBKTH-XIHBTWGSSA-N
XLogP5.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 44569188?
The IUPAC name of CID 44569188 (CID 44569188) is not available.
What is the SMILES notation for CID 44569188?
The canonical SMILES for CID 44569188 is COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1.
What is the InChIKey of CID 44569188?
The InChIKey is VQRVHKAHDJBKTH-XIHBTWGSSA-N. The full InChI is InChI=1S/C37H35N3O4/c1-40-22-27(21-24-13-17-28(43-2)18-14-24)34(41)36(23-40)32(25-15-19-29(44-3)20-16-25)33(26-9-5-4-6-10-26)39-37(36)30-11-7-8-12-31(30)38-35(37)42/h4-21,32-33,39H,22-23H2,1-3H3,(H,38,42)/b27-21+/t32-,33-,36-,37-/m0/s1.
What are the key properties of CID 44569188?
CID 44569188 has a molecular weight of 585.70 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44569188 is sourced from PubChem (CID 44569188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).