[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride

C14H18ClN5O — CID 154900956

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride
SMILESCl.O=C(c1cn2cccnc2n1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H17N5O.ClH/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19;/h2,5-6,9-11,15H,1,3-4,7-8H2;1H/t10-,11+;/m0./s1
InChIKeyPHXVNDLEISDPPA-VZXYPILPSA-N
MW307.79 g/mol
LogP0.98
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride (PubChem CID 154900956) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride
PubChem CID154900956
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride
SMILESCl.O=C(c1cn2cccnc2n1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H17N5O.ClH/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19;/h2,5-6,9-11,15H,1,3-4,7-8H2;1H/t10-,11+;/m0./s1
InChIKeyPHXVNDLEISDPPA-VZXYPILPSA-N
XLogP0.98
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride (CID 154900956) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride is Cl.O=C(c1cn2cccnc2n1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride?
The InChIKey is PHXVNDLEISDPPA-VZXYPILPSA-N. The full InChI is InChI=1S/C14H17N5O.ClH/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19;/h2,5-6,9-11,15H,1,3-4,7-8H2;1H/t10-,11+;/m0./s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride has a molecular weight of 307.79 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 154900956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).