(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

C15H25N5O3S — CID 72858725

IUPAC(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCc1nccc(N2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)n1
InChIInChI=1S/C15H25N5O3S/c1-12-16-7-4-14(17-12)19-8-5-15(21)6-9-20(11-13(15)10-19)24(22,23)18(2)3/h4,7,13,21H,5-6,8-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyCRAFPSKLLBOFBN-UKRRQHHQSA-N
MW355.46 g/mol
LogP-0.15
Rot. Bonds3

About (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide

(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 72858725) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.

Molecular Properties

Compound Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID72858725
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCc1nccc(N2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)n1
InChIInChI=1S/C15H25N5O3S/c1-12-16-7-4-14(17-12)19-8-5-15(21)6-9-20(11-13(15)10-19)24(22,23)18(2)3/h4,7,13,21H,5-6,8-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyCRAFPSKLLBOFBN-UKRRQHHQSA-N
XLogP-0.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-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)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 72858725) is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide.
What is the SMILES notation for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The canonical SMILES for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is Cc1nccc(N2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)n1.
What is the InChIKey of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is CRAFPSKLLBOFBN-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-12-16-7-4-14(17-12)19-8-5-15(21)6-9-20(11-13(15)10-19)24(22,23)18(2)3/h4,7,13,21H,5-6,8-11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide has a molecular weight of 355.46 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-methylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is sourced from PubChem (CID 72858725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).