N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride

C12H17ClN4O2 — CID 127021158

IUPACN-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CN[C@H]2CCCO[C@H]21)c1cnccn1
InChIInChI=1S/C12H16N4O2.ClH/c17-12(10-6-13-3-4-14-10)16-9-7-15-8-2-1-5-18-11(8)9;/h3-4,6,8-9,11,15H,1-2,5,7H2,(H,16,17);1H/t8-,9+,11+;/m0./s1
InChIKeyVRSAKWRDDLKKHR-WLJLSFLXSA-N
MW284.75 g/mol
LogP0.15
Rot. Bonds2

About N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride

N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride (PubChem CID 127021158) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride
PubChem CID127021158
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC NameN-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CN[C@H]2CCCO[C@H]21)c1cnccn1
InChIInChI=1S/C12H16N4O2.ClH/c17-12(10-6-13-3-4-14-10)16-9-7-15-8-2-1-5-18-11(8)9;/h3-4,6,8-9,11,15H,1-2,5,7H2,(H,16,17);1H/t8-,9+,11+;/m0./s1
InChIKeyVRSAKWRDDLKKHR-WLJLSFLXSA-N
XLogP0.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride (CID 127021158) is N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CN[C@H]2CCCO[C@H]21)c1cnccn1.
What is the InChIKey of N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride?
The InChIKey is VRSAKWRDDLKKHR-WLJLSFLXSA-N. The full InChI is InChI=1S/C12H16N4O2.ClH/c17-12(10-6-13-3-4-14-10)16-9-7-15-8-2-1-5-18-11(8)9;/h3-4,6,8-9,11,15H,1-2,5,7H2,(H,16,17);1H/t8-,9+,11+;/m0./s1.
What are the key properties of N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride?
N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride has a molecular weight of 284.75 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 127021158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).