CID 72705386

C23H31N3O2 — CID 72705386

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3(C)CC3)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26)
InChIKeyGSAVHMBMISQPPR-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.98
Rot. Bonds4

About CID 72705386

CID 72705386 (PubChem CID 72705386) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol.

Molecular Properties

Compound NameCID 72705386
PubChem CID72705386
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3(C)CC3)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26)
InChIKeyGSAVHMBMISQPPR-UHFFFAOYSA-N
XLogP3.98
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 72705386?
The IUPAC name of CID 72705386 (CID 72705386) is not available.
What is the SMILES notation for CID 72705386?
The canonical SMILES for CID 72705386 is COC1CCC2(CC1)Cc1ccc(OCC3(C)CC3)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of CID 72705386?
The InChIKey is GSAVHMBMISQPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26).
What are the key properties of CID 72705386?
CID 72705386 has a molecular weight of 381.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72705386 is sourced from PubChem (CID 72705386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).