(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

C16H23N5O3S — CID 72866848

IUPAC(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
SMILESCN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1
InChIInChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-8-5-16(22)4-7-20(11-14(16)12-21)15-9-13(10-17)3-6-18-15/h3,6,9,14,22H,4-5,7-8,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyYUBSWKWLURETOR-GDBMZVCRSA-N
MW365.46 g/mol
LogP0.02
Rot. Bonds3

About (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

(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 (PubChem CID 72866848) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72866848
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name(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
SMILESCN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1
InChIInChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-8-5-16(22)4-7-20(11-14(16)12-21)15-9-13(10-17)3-6-18-15/h3,6,9,14,22H,4-5,7-8,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyYUBSWKWLURETOR-GDBMZVCRSA-N
XLogP0.02
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is YUBSWKWLURETOR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-8-5-16(22)4-7-20(11-14(16)12-21)15-9-13(10-17)3-6-18-15/h3,6,9,14,22H,4-5,7-8,11-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 365.46 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72866848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).