CID 139236338

C28H25N3O5 — CID 139236338

IUPAC—
SMILESCOc1ccc([C@H]2C3(CN(C)[C@@]24C(=O)Nc2ccccc24)C(=O)Nc2cc(OC)ccc2C3=O)cc1
InChIInChI=1S/C28H25N3O5/c1-31-15-27(24(32)19-13-12-18(36-3)14-22(19)30-25(27)33)23(16-8-10-17(35-2)11-9-16)28(31)20-6-4-5-7-21(20)29-26(28)34/h4-14,23H,15H2,1-3H3,(H,29,34)(H,30,33)/t23-,27?,28+/m0/s1
InChIKeyWOOFDVCVFXEVPT-FNPAGISBSA-N
MW483.52 g/mol
LogP3.40
Rot. Bonds3

About CID 139236338

CID 139236338 (PubChem CID 139236338) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol.

Molecular Properties

Compound NameCID 139236338
PubChem CID139236338
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name—
SMILESCOc1ccc([C@H]2C3(CN(C)[C@@]24C(=O)Nc2ccccc24)C(=O)Nc2cc(OC)ccc2C3=O)cc1
InChIInChI=1S/C28H25N3O5/c1-31-15-27(24(32)19-13-12-18(36-3)14-22(19)30-25(27)33)23(16-8-10-17(35-2)11-9-16)28(31)20-6-4-5-7-21(20)29-26(28)34/h4-14,23H,15H2,1-3H3,(H,29,34)(H,30,33)/t23-,27?,28+/m0/s1
InChIKeyWOOFDVCVFXEVPT-FNPAGISBSA-N
XLogP3.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139236338?
The IUPAC name of CID 139236338 (CID 139236338) is not available.
What is the SMILES notation for CID 139236338?
The canonical SMILES for CID 139236338 is COc1ccc([C@H]2C3(CN(C)[C@@]24C(=O)Nc2ccccc24)C(=O)Nc2cc(OC)ccc2C3=O)cc1.
What is the InChIKey of CID 139236338?
The InChIKey is WOOFDVCVFXEVPT-FNPAGISBSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-31-15-27(24(32)19-13-12-18(36-3)14-22(19)30-25(27)33)23(16-8-10-17(35-2)11-9-16)28(31)20-6-4-5-7-21(20)29-26(28)34/h4-14,23H,15H2,1-3H3,(H,29,34)(H,30,33)/t23-,27?,28+/m0/s1.
What are the key properties of CID 139236338?
CID 139236338 has a molecular weight of 483.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139236338 is sourced from PubChem (CID 139236338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).