CID 172712632

C22H32N2NaO4 — CID 172712632

IUPAC—
SMILESCc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)(C)C2=O.[Na]
InChIInChI=1S/C22H32N2O4.Na/c1-13-14(2)18-16(19(25)22(7,8)27-18)15(3)17(13)23-9-11-24(12-10-23)20(26)28-21(4,5)6;/h9-12H2,1-8H3;
InChIKeyFLFPXVYEYSLDGC-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.64
Rot. Bonds1

About CID 172712632

CID 172712632 (PubChem CID 172712632) has the molecular formula C22H32N2NaO4 and a molecular weight of 411.50 g/mol.

Molecular Properties

Compound NameCID 172712632
PubChem CID172712632
Molecular FormulaC22H32N2NaO4
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name—
SMILESCc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)(C)C2=O.[Na]
InChIInChI=1S/C22H32N2O4.Na/c1-13-14(2)18-16(19(25)22(7,8)27-18)15(3)17(13)23-9-11-24(12-10-23)20(26)28-21(4,5)6;/h9-12H2,1-8H3;
InChIKeyFLFPXVYEYSLDGC-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172712632?
The IUPAC name of CID 172712632 (CID 172712632) is not available.
What is the SMILES notation for CID 172712632?
The canonical SMILES for CID 172712632 is Cc1c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c2c1OC(C)(C)C2=O.[Na].
What is the InChIKey of CID 172712632?
The InChIKey is FLFPXVYEYSLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.Na/c1-13-14(2)18-16(19(25)22(7,8)27-18)15(3)17(13)23-9-11-24(12-10-23)20(26)28-21(4,5)6;/h9-12H2,1-8H3;.
What are the key properties of CID 172712632?
CID 172712632 has a molecular weight of 411.50 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172712632 is sourced from PubChem (CID 172712632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).