[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

C18H27N5O2 — CID 124811724

IUPAC[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESCN1CCN(C[C@@H]2OC[C@H]3CCN(C(=O)c4cnccn4)C[C@H]32)CC1
InChIInChI=1S/C18H27N5O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3/t14-,15-,17+/m1/s1
InChIKeySHNHNDSKLHHHLU-INMHGKMJSA-N
MW345.45 g/mol
LogP0.20
Rot. Bonds3

About [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone

[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (PubChem CID 124811724) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
PubChem CID124811724
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
SMILESCN1CCN(C[C@@H]2OC[C@H]3CCN(C(=O)c4cnccn4)C[C@H]32)CC1
InChIInChI=1S/C18H27N5O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3/t14-,15-,17+/m1/s1
InChIKeySHNHNDSKLHHHLU-INMHGKMJSA-N
XLogP0.20
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97459952
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 115746589
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 97377247
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
[(3R)-3-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 94475780
[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
(3-aminopyrrolidin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71644274
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124916102
[(3S)-3-[2-(dimethylamino)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95828473
[4-(2-hydroxyethyl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 121200756
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone (CID 124811724) is [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is CN1CCN(C[C@@H]2OC[C@H]3CCN(C(=O)c4cnccn4)C[C@H]32)CC1.
What is the InChIKey of [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is SHNHNDSKLHHHLU-INMHGKMJSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
[(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 345.45 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).