CID 118113236

C21H21N3NaO6 — CID 118113236

IUPAC—
SMILESCOc1ncccc1-c1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1.[Na]
InChIInChI=1S/C21H21N3O6.Na/c1-30-20-15(3-2-9-22-20)14-6-4-13(5-7-14)12-24-10-8-16(25)18(21(24)29)19(28)23-11-17(26)27;/h2-7,9,25H,8,10-12H2,1H3,(H,23,28)(H,26,27);
InChIKeyHMKQDXYGAUASBT-UHFFFAOYSA-N
MW434.40 g/mol
LogP1.12
Rot. Bonds7

About CID 118113236

CID 118113236 (PubChem CID 118113236) has the molecular formula C21H21N3NaO6 and a molecular weight of 434.40 g/mol.

Molecular Properties

Compound NameCID 118113236
PubChem CID118113236
Molecular FormulaC21H21N3NaO6
Molecular Weight434.40 g/mol
Exact Mass434.13
IUPAC Name—
SMILESCOc1ncccc1-c1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1.[Na]
InChIInChI=1S/C21H21N3O6.Na/c1-30-20-15(3-2-9-22-20)14-6-4-13(5-7-14)12-24-10-8-16(25)18(21(24)29)19(28)23-11-17(26)27;/h2-7,9,25H,8,10-12H2,1H3,(H,23,28)(H,26,27);
InChIKeyHMKQDXYGAUASBT-UHFFFAOYSA-N
XLogP1.12
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118113236?
The IUPAC name of CID 118113236 (CID 118113236) is not available.
What is the SMILES notation for CID 118113236?
The canonical SMILES for CID 118113236 is COc1ncccc1-c1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1.[Na].
What is the InChIKey of CID 118113236?
The InChIKey is HMKQDXYGAUASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6.Na/c1-30-20-15(3-2-9-22-20)14-6-4-13(5-7-14)12-24-10-8-16(25)18(21(24)29)19(28)23-11-17(26)27;/h2-7,9,25H,8,10-12H2,1H3,(H,23,28)(H,26,27);.
What are the key properties of CID 118113236?
CID 118113236 has a molecular weight of 434.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118113236 is sourced from PubChem (CID 118113236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).