[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

C19H28N6O — CID 133119531

IUPAC[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCn1cc(CN2CCC[C@@]3(CO)CN(c4cnccn4)CC[C@H]23)cn1
InChIInChI=1S/C19H28N6O/c1-2-25-13-16(10-22-25)12-23-8-3-5-19(15-26)14-24(9-4-17(19)23)18-11-20-6-7-21-18/h6-7,10-11,13,17,26H,2-5,8-9,12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyRPMIWXNRPGADCQ-HKUYNNGSSA-N
MW356.47 g/mol
LogP1.55
Rot. Bonds5

About [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (PubChem CID 133119531) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
PubChem CID133119531
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCn1cc(CN2CCC[C@@]3(CO)CN(c4cnccn4)CC[C@H]23)cn1
InChIInChI=1S/C19H28N6O/c1-2-25-13-16(10-22-25)12-23-8-3-5-19(15-26)14-24(9-4-17(19)23)18-11-20-6-7-21-18/h6-7,10-11,13,17,26H,2-5,8-9,12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyRPMIWXNRPGADCQ-HKUYNNGSSA-N
XLogP1.55
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (CID 133119531) is [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is CCn1cc(CN2CCC[C@@]3(CO)CN(c4cnccn4)CC[C@H]23)cn1.
What is the InChIKey of [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is RPMIWXNRPGADCQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N6O/c1-2-25-13-16(10-22-25)12-23-8-3-5-19(15-26)14-24(9-4-17(19)23)18-11-20-6-7-21-18/h6-7,10-11,13,17,26H,2-5,8-9,12,14-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
[(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 356.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-[(1-ethylpyrazol-4-yl)methyl]-6-pyrazin-2-yl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 133119531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).