[(3S,3aR,7aR)-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 97379005

IUPAC[(3S,3aR,7aR)-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+/m0/s1
InChIKeySHNHNDSKLHHHLU-YQQAZPJKSA-N
MW345.45 g/mol
LogP0.20
Rot. Bonds3

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

[(3S,3aR,7aR)-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 97379005) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [(3S,3aR,7aR)-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[(3S,3aR,7aR)-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 CID97379005
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[(3S,3aR,7aR)-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+/m0/s1
InChIKeySHNHNDSKLHHHLU-YQQAZPJKSA-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 [(3S,3aR,7aR)-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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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-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 [(3S,3aR,7aR)-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 97379005) is [(3S,3aR,7aR)-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 [(3S,3aR,7aR)-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 [(3S,3aR,7aR)-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 [(3S,3aR,7aR)-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-YQQAZPJKSA-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+/m0/s1.
What are the key properties of [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone?
[(3S,3aR,7aR)-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 [(3S,3aR,7aR)-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 97379005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).