(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C15H24N4O3S — CID 72939056

IUPAC(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cnccn3)C[C@H]2C1
InChIInChI=1S/C15H24N4O3S/c1-2-9-23(21,22)19-8-4-15(20)3-7-18(11-13(15)12-19)14-10-16-5-6-17-14/h5-6,10,13,20H,2-4,7-9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyIDWBLOBBVQARLZ-ZFWWWQNUSA-N
MW340.45 g/mol
LogP0.48
Rot. Bonds4

About (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72939056) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72939056
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cnccn3)C[C@H]2C1
InChIInChI=1S/C15H24N4O3S/c1-2-9-23(21,22)19-8-4-15(20)3-7-18(11-13(15)12-19)14-10-16-5-6-17-14/h5-6,10,13,20H,2-4,7-9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyIDWBLOBBVQARLZ-ZFWWWQNUSA-N
XLogP0.48
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72867402
(4aR,8aR)-7-(4-cyano-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72866848
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
2-(1-propylsulfonylpiperidin-4-yl)oxypyrazine
CID 90559116
2-[4-(bromomethylsulfonyl)piperazin-1-yl]pyrazine
CID 83092433
N-(1-pyrazin-2-ylpiperidin-3-yl)methanesulfonamide
CID 163354597
(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378900
2-(3-ethylpiperidin-1-yl)pyrazine
CID 146424567
(3S)-N-methyl-1-pyrazin-2-ylpiperidin-3-amine
CID 94476433
N-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]propan-1-amine
CID 62586883
7-cyclopropylsulfonyl-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decane
CID 131651713
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72939056) is (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cnccn3)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is IDWBLOBBVQARLZ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-2-9-23(21,22)19-8-4-15(20)3-7-18(11-13(15)12-19)14-10-16-5-6-17-14/h5-6,10,13,20H,2-4,7-9,11-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 340.45 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72939056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).