CID 118375104

C22H28N4O — CID 118375104

IUPAC—
SMILESCC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23N=C(C)C(N)=N3)C[C@H](C)[C@H]1OC
InChIInChI=1S/C22H28N4O/c1-5-16-10-21(9-13(2)19(16)27-4)11-17-7-6-15(12-23)8-18(17)22(21)25-14(3)20(24)26-22/h6-8,13,16,19H,5,9-11H2,1-4H3,(H2,24,26)/t13-,16+,19+,21+,22-/m0/s1
InChIKeySPWWHXFJDGMBGE-FMYRJKCHSA-N
MW364.49 g/mol
LogP3.56
Rot. Bonds2

About CID 118375104

CID 118375104 (PubChem CID 118375104) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol.

Molecular Properties

Compound NameCID 118375104
PubChem CID118375104
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name—
SMILESCC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23N=C(C)C(N)=N3)C[C@H](C)[C@H]1OC
InChIInChI=1S/C22H28N4O/c1-5-16-10-21(9-13(2)19(16)27-4)11-17-7-6-15(12-23)8-18(17)22(21)25-14(3)20(24)26-22/h6-8,13,16,19H,5,9-11H2,1-4H3,(H2,24,26)/t13-,16+,19+,21+,22-/m0/s1
InChIKeySPWWHXFJDGMBGE-FMYRJKCHSA-N
XLogP3.56
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 118375104?
The IUPAC name of CID 118375104 (CID 118375104) is not available.
What is the SMILES notation for CID 118375104?
The canonical SMILES for CID 118375104 is CC[C@@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23N=C(C)C(N)=N3)C[C@H](C)[C@H]1OC.
What is the InChIKey of CID 118375104?
The InChIKey is SPWWHXFJDGMBGE-FMYRJKCHSA-N. The full InChI is InChI=1S/C22H28N4O/c1-5-16-10-21(9-13(2)19(16)27-4)11-17-7-6-15(12-23)8-18(17)22(21)25-14(3)20(24)26-22/h6-8,13,16,19H,5,9-11H2,1-4H3,(H2,24,26)/t13-,16+,19+,21+,22-/m0/s1.
What are the key properties of CID 118375104?
CID 118375104 has a molecular weight of 364.49 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118375104 is sourced from PubChem (CID 118375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).