CID 69025781

C21H29N3NaO5 — CID 69025781

IUPAC—
SMILESCCN(CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC)NC(=O)OC(C)(C)C.[Na]
InChIInChI=1S/C21H29N3O5.Na/c1-6-23-13-16(19(26)27)18(25)15-12-14(8-9-17(15)23)10-11-24(7-2)22-20(28)29-21(3,4)5;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,22,28)(H,26,27);
InChIKeyDCQJCRXPMYPFHH-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.64
Rot. Bonds7

About CID 69025781

CID 69025781 (PubChem CID 69025781) has the molecular formula C21H29N3NaO5 and a molecular weight of 426.47 g/mol.

Molecular Properties

Compound NameCID 69025781
PubChem CID69025781
Molecular FormulaC21H29N3NaO5
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name—
SMILESCCN(CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC)NC(=O)OC(C)(C)C.[Na]
InChIInChI=1S/C21H29N3O5.Na/c1-6-23-13-16(19(26)27)18(25)15-12-14(8-9-17(15)23)10-11-24(7-2)22-20(28)29-21(3,4)5;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,22,28)(H,26,27);
InChIKeyDCQJCRXPMYPFHH-UHFFFAOYSA-N
XLogP2.64
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 69025781?
The IUPAC name of CID 69025781 (CID 69025781) is not available.
What is the SMILES notation for CID 69025781?
The canonical SMILES for CID 69025781 is CCN(CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC)NC(=O)OC(C)(C)C.[Na].
What is the InChIKey of CID 69025781?
The InChIKey is DCQJCRXPMYPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5.Na/c1-6-23-13-16(19(26)27)18(25)15-12-14(8-9-17(15)23)10-11-24(7-2)22-20(28)29-21(3,4)5;/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,22,28)(H,26,27);.
What are the key properties of CID 69025781?
CID 69025781 has a molecular weight of 426.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69025781 is sourced from PubChem (CID 69025781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).