CID 118672542

C25H34N4O4 — CID 118672542

IUPAC—
SMILESCOC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCCOCCO)C3=O)C[C@@H]1C
InChIInChI=1S/C25H34N4O4/c1-16-12-24(13-17(2)21(16)32-3)14-19-6-5-18(15-26)11-20(19)25(24)22(31)29(23(27)28-25)7-4-9-33-10-8-30/h5-6,11,16-17,21,30H,4,7-10,12-14H2,1-3H3,(H2,27,28)/t16-,17+,21?,24?,25-/m1/s1
InChIKeyFBOYSFAGFPTXKJ-HBDKZMHPSA-N
MW454.57 g/mol
LogP1.93
Rot. Bonds7

About CID 118672542

CID 118672542 (PubChem CID 118672542) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol.

Molecular Properties

Compound NameCID 118672542
PubChem CID118672542
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name—
SMILESCOC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCCOCCO)C3=O)C[C@@H]1C
InChIInChI=1S/C25H34N4O4/c1-16-12-24(13-17(2)21(16)32-3)14-19-6-5-18(15-26)11-20(19)25(24)22(31)29(23(27)28-25)7-4-9-33-10-8-30/h5-6,11,16-17,21,30H,4,7-10,12-14H2,1-3H3,(H2,27,28)/t16-,17+,21?,24?,25-/m1/s1
InChIKeyFBOYSFAGFPTXKJ-HBDKZMHPSA-N
XLogP1.93
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118672542?
The IUPAC name of CID 118672542 (CID 118672542) is not available.
What is the SMILES notation for CID 118672542?
The canonical SMILES for CID 118672542 is COC1[C@H](C)CC2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CCCOCCO)C3=O)C[C@@H]1C.
What is the InChIKey of CID 118672542?
The InChIKey is FBOYSFAGFPTXKJ-HBDKZMHPSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-16-12-24(13-17(2)21(16)32-3)14-19-6-5-18(15-26)11-20(19)25(24)22(31)29(23(27)28-25)7-4-9-33-10-8-30/h5-6,11,16-17,21,30H,4,7-10,12-14H2,1-3H3,(H2,27,28)/t16-,17+,21?,24?,25-/m1/s1.
What are the key properties of CID 118672542?
CID 118672542 has a molecular weight of 454.57 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672542 is sourced from PubChem (CID 118672542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).