(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride

C23H29ClN6O2 — CID 70074413

IUPAC(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride
SMILESCCCN(CCC)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2ccccc2-3)no1.Cl
InChIInChI=1S/C23H28N6O2.ClH/c1-3-11-27(12-4-2)14-19-25-22(26-31-19)20-21-18-10-7-13-28(18)23(30)16-8-5-6-9-17(16)29(21)15-24-20;/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3;1H/t18-;/m0./s1
InChIKeyFXGLWUMJTPYILD-FERBBOLQSA-N
MW456.98 g/mol
LogP4.26
Rot. Bonds7

About (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride

(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride (PubChem CID 70074413) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride.

Molecular Properties

Compound Name(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride
PubChem CID70074413
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride
SMILESCCCN(CCC)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2ccccc2-3)no1.Cl
InChIInChI=1S/C23H28N6O2.ClH/c1-3-11-27(12-4-2)14-19-25-22(26-31-19)20-21-18-10-7-13-28(18)23(30)16-8-5-6-9-17(16)29(21)15-24-20;/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3;1H/t18-;/m0./s1
InChIKeyFXGLWUMJTPYILD-FERBBOLQSA-N
XLogP4.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride?
The IUPAC name of (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride (CID 70074413) is (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride.
What is the SMILES notation for (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride?
The canonical SMILES for (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride is CCCN(CCC)Cc1nc(-c2ncn3c2[C@@H]2CCCN2C(=O)c2ccccc2-3)no1.Cl.
What is the InChIKey of (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride?
The InChIKey is FXGLWUMJTPYILD-FERBBOLQSA-N. The full InChI is InChI=1S/C23H28N6O2.ClH/c1-3-11-27(12-4-2)14-19-25-22(26-31-19)20-21-18-10-7-13-28(18)23(30)16-8-5-6-9-17(16)29(21)15-24-20;/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride?
(7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride has a molecular weight of 456.98 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride is sourced from PubChem (CID 70074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).