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

C15H20N4O3S — CID 72862243

IUPAC2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)19-7-4-15(20)3-6-18(10-13(15)11-19)14-8-12(9-16)2-5-17-14/h2,5,8,13,20H,3-4,6-7,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyDTMCFQPIDIGBHO-UKRRQHHQSA-N
MW336.42 g/mol
LogP0.18
Rot. Bonds2

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

2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile (PubChem CID 72862243) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
PubChem CID72862243
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)19-7-4-15(20)3-6-18(10-13(15)11-19)14-8-12(9-16)2-5-17-14/h2,5,8,13,20H,3-4,6-7,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyDTMCFQPIDIGBHO-UKRRQHHQSA-N
XLogP0.18
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile (CID 72862243) is 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile is CS(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1.
What is the InChIKey of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile?
The InChIKey is DTMCFQPIDIGBHO-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-23(21,22)19-7-4-15(20)3-6-18(10-13(15)11-19)14-8-12(9-16)2-5-17-14/h2,5,8,13,20H,3-4,6-7,10-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile?
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 72862243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).