US9918985, Example 20t Isomer 2

C22H31N3O2 — CID 57385877

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)
InChIKeyBQDUISPSAOQZDJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.84
Rot. Bonds4

About US9918985, Example 20t Isomer 2

US9918985, Example 20t Isomer 2 (PubChem CID 57385877) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol.

Molecular Properties

Compound NameUS9918985, Example 20t Isomer 2
PubChem CID57385877
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)
InChIKeyBQDUISPSAOQZDJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US9918985, Example 20t Isomer 2?
The IUPAC name of US9918985, Example 20t Isomer 2 (CID 57385877) is not available.
What is the SMILES notation for US9918985, Example 20t Isomer 2?
The canonical SMILES for US9918985, Example 20t Isomer 2 is COC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of US9918985, Example 20t Isomer 2?
The InChIKey is BQDUISPSAOQZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25).
What are the key properties of US9918985, Example 20t Isomer 2?
US9918985, Example 20t Isomer 2 has a molecular weight of 369.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US9918985, Example 20t Isomer 2 is sourced from PubChem (CID 57385877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).