CID 70221112

C25H30N2O4 — CID 70221112

IUPAC—
SMILESCOCCN1C(=O)NC2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C25H30N2O4/c1-30-14-13-27-22(28)25(26-23(27)29)21-15-18(6-5-17-3-4-17)7-8-19(21)16-24(25)11-9-20(31-2)10-12-24/h7-8,15,17,20H,3-4,9-14,16H2,1-2H3,(H,26,29)
InChIKeySVPHRNKWJRJOIH-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.97
Rot. Bonds4

About CID 70221112

CID 70221112 (PubChem CID 70221112) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol.

Molecular Properties

Compound NameCID 70221112
PubChem CID70221112
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name—
SMILESCOCCN1C(=O)NC2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1
InChIInChI=1S/C25H30N2O4/c1-30-14-13-27-22(28)25(26-23(27)29)21-15-18(6-5-17-3-4-17)7-8-19(21)16-24(25)11-9-20(31-2)10-12-24/h7-8,15,17,20H,3-4,9-14,16H2,1-2H3,(H,26,29)
InChIKeySVPHRNKWJRJOIH-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70221112?
The IUPAC name of CID 70221112 (CID 70221112) is not available.
What is the SMILES notation for CID 70221112?
The canonical SMILES for CID 70221112 is COCCN1C(=O)NC2(C1=O)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1.
What is the InChIKey of CID 70221112?
The InChIKey is SVPHRNKWJRJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-14-13-27-22(28)25(26-23(27)29)21-15-18(6-5-17-3-4-17)7-8-19(21)16-24(25)11-9-20(31-2)10-12-24/h7-8,15,17,20H,3-4,9-14,16H2,1-2H3,(H,26,29).
What are the key properties of CID 70221112?
CID 70221112 has a molecular weight of 422.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70221112 is sourced from PubChem (CID 70221112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).