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

C12H17Cl2N3O2 — CID 71311960

IUPAC3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1
InChIInChI=1S/C12H13N3O.2ClH.H2O/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;1H2
InChIKeyUXDAADMPPAHNMY-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.25
Rot. Bonds1

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

3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride (PubChem CID 71311960) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride
PubChem CID71311960
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1
InChIInChI=1S/C12H13N3O.2ClH.H2O/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;1H2
InChIKeyUXDAADMPPAHNMY-UHFFFAOYSA-N
XLogP1.25
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.25
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;hydrate;dihydrochloride?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride (CID 71311960) is 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride is Cl.Cl.O.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;hydrate;dihydrochloride?
The InChIKey is UXDAADMPPAHNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.2ClH.H2O/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;1H2.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride?
3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one;hydrate;dihydrochloride has a molecular weight of 306.19 g/mol, XLogP of 1.25, 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;hydrate;dihydrochloride is sourced from PubChem (CID 71311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).