(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

C17H25N5O3S — CID 133130825

IUPAC(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCc1ccc(C#N)c(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)n1
InChIInChI=1S/C17H25N5O3S/c1-13-4-5-14(10-18)16(19-13)21-8-6-17(23)7-9-22(12-15(17)11-21)26(24,25)20(2)3/h4-5,15,23H,6-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyYBKDTDSNCYMSEC-RDJZCZTQSA-N
MW379.49 g/mol
LogP0.33
Rot. Bonds3

About (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 133130825) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.

Molecular Properties

Compound Name(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID133130825
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCc1ccc(C#N)c(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)n1
InChIInChI=1S/C17H25N5O3S/c1-13-4-5-14(10-18)16(19-13)21-8-6-17(23)7-9-22(12-15(17)11-21)26(24,25)20(2)3/h4-5,15,23H,6-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyYBKDTDSNCYMSEC-RDJZCZTQSA-N
XLogP0.33
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-7-(3-cyano-6-methyl-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 (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The IUPAC name of (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 133130825) is (4aS,8aS)-7-(3-cyano-6-methyl-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 (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The canonical SMILES for (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is Cc1ccc(C#N)c(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is YBKDTDSNCYMSEC-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-13-4-5-14(10-18)16(19-13)21-8-6-17(23)7-9-22(12-15(17)11-21)26(24,25)20(2)3/h4-5,15,23H,6-9,11-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aS,8aS)-7-(3-cyano-6-methyl-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 379.49 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(3-cyano-6-methyl-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 133130825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).