3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride

C12H15Cl2N3O — CID 46927988

IUPAC3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride
SMILESCl.Cl.O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1
InChIInChI=1S/C12H13N3O.2ClH/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8;;/h1-3,7,13-14H,4-6H2,(H,15,16);2*1H
InChIKeyFLVJHUZZKVJQNH-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.08
Rot. Bonds1

About 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride

3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride (PubChem CID 46927988) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride
PubChem CID46927988
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride
SMILESCl.Cl.O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1
InChIInChI=1S/C12H13N3O.2ClH/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8;;/h1-3,7,13-14H,4-6H2,(H,15,16);2*1H
InChIKeyFLVJHUZZKVJQNH-UHFFFAOYSA-N
XLogP2.08
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride (CID 46927988) is 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride is Cl.Cl.O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride?
The InChIKey is FLVJHUZZKVJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.2ClH/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8;;/h1-3,7,13-14H,4-6H2,(H,15,16);2*1H.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride?
3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride has a molecular weight of 288.18 g/mol, XLogP of 2.08, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;dihydrochloride is sourced from PubChem (CID 46927988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).