5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

C23H28N4O2 — CID 146344651

IUPAC5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCC1CN(CCN2CCC(c3noc4ccccc34)CC2)C(=O)c2ccn(C)c21
InChIInChI=1S/C23H28N4O2/c1-16-15-27(23(28)19-9-10-25(2)22(16)19)14-13-26-11-7-17(8-12-26)21-18-5-3-4-6-20(18)29-24-21/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3
InChIKeyJLSHFCOIGLDZJK-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.61
Rot. Bonds4

About 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one

5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 146344651) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
PubChem CID146344651
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
SMILESCC1CN(CCN2CCC(c3noc4ccccc34)CC2)C(=O)c2ccn(C)c21
InChIInChI=1S/C23H28N4O2/c1-16-15-27(23(28)19-9-10-25(2)22(16)19)14-13-26-11-7-17(8-12-26)21-18-5-3-4-6-20(18)29-24-21/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3
InChIKeyJLSHFCOIGLDZJK-UHFFFAOYSA-N
XLogP3.61
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one (CID 146344651) is 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is CC1CN(CCN2CCC(c3noc4ccccc34)CC2)C(=O)c2ccn(C)c21.
What is the InChIKey of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is JLSHFCOIGLDZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-15-27(23(28)19-9-10-25(2)22(16)19)14-13-26-11-7-17(8-12-26)21-18-5-3-4-6-20(18)29-24-21/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3.
What are the key properties of 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one?
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 392.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1,7-dimethyl-6,7-dihydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 146344651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).