CID 70221361

C21H28N2O3 — CID 70221361

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C(C)(C)C)cc1C21NC(=O)NC1=O
InChIInChI=1S/C21H28N2O3/c1-19(2,3)14-6-5-13-12-20(9-7-15(26-4)8-10-20)21(16(13)11-14)17(24)22-18(25)23-21/h5-6,11,15H,7-10,12H2,1-4H3,(H2,22,23,24,25)
InChIKeyXYBQJXHRBGIQCM-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.15
Rot. Bonds1

About CID 70221361

CID 70221361 (PubChem CID 70221361) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol.

Molecular Properties

Compound NameCID 70221361
PubChem CID70221361
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C(C)(C)C)cc1C21NC(=O)NC1=O
InChIInChI=1S/C21H28N2O3/c1-19(2,3)14-6-5-13-12-20(9-7-15(26-4)8-10-20)21(16(13)11-14)17(24)22-18(25)23-21/h5-6,11,15H,7-10,12H2,1-4H3,(H2,22,23,24,25)
InChIKeyXYBQJXHRBGIQCM-UHFFFAOYSA-N
XLogP3.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70221361?
The IUPAC name of CID 70221361 (CID 70221361) is not available.
What is the SMILES notation for CID 70221361?
The canonical SMILES for CID 70221361 is COC1CCC2(CC1)Cc1ccc(C(C)(C)C)cc1C21NC(=O)NC1=O.
What is the InChIKey of CID 70221361?
The InChIKey is XYBQJXHRBGIQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-19(2,3)14-6-5-13-12-20(9-7-15(26-4)8-10-20)21(16(13)11-14)17(24)22-18(25)23-21/h5-6,11,15H,7-10,12H2,1-4H3,(H2,22,23,24,25).
What are the key properties of CID 70221361?
CID 70221361 has a molecular weight of 356.47 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70221361 is sourced from PubChem (CID 70221361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).