1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone

C16H23N3O4S — CID 72907551

IUPAC1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(C(=O)Cc3ccncc3)C[C@@H]2C1
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-9-5-16(21)4-8-18(11-14(16)12-19)15(20)10-13-2-6-17-7-3-13/h2-3,6-7,14,21H,4-5,8-12H2,1H3/t14-,16-/m1/s1
InChIKeyLATAZWFLGDSOAE-GDBMZVCRSA-N
MW353.44 g/mol
LogP-0.13
Rot. Bonds3

About 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone

1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone (PubChem CID 72907551) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone
PubChem CID72907551
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(C(=O)Cc3ccncc3)C[C@@H]2C1
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-9-5-16(21)4-8-18(11-14(16)12-19)15(20)10-13-2-6-17-7-3-13/h2-3,6-7,14,21H,4-5,8-12H2,1H3/t14-,16-/m1/s1
InChIKeyLATAZWFLGDSOAE-GDBMZVCRSA-N
XLogP-0.13
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone (CID 72907551) is 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone is CS(=O)(=O)N1CC[C@]2(O)CCN(C(=O)Cc3ccncc3)C[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone?
The InChIKey is LATAZWFLGDSOAE-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(22,23)19-9-5-16(21)4-8-18(11-14(16)12-19)15(20)10-13-2-6-17-7-3-13/h2-3,6-7,14,21H,4-5,8-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone?
1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone has a molecular weight of 353.44 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 72907551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).