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

C14H23N5O3S — CID 72932971

IUPAC(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C14H23N5O3S/c1-17(2)23(21,22)19-9-5-14(20)4-8-18(10-12(14)11-19)13-15-6-3-7-16-13/h3,6-7,12,20H,4-5,8-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyHSSFMQXSXUONEX-TZMCWYRMSA-N
MW341.44 g/mol
LogP-0.45
Rot. Bonds3

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

(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 72932971) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-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-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID72932971
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C14H23N5O3S/c1-17(2)23(21,22)19-9-5-14(20)4-8-18(10-12(14)11-19)13-15-6-3-7-16-13/h3,6-7,12,20H,4-5,8-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyHSSFMQXSXUONEX-TZMCWYRMSA-N
XLogP-0.45
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aR*,8aR*)-2-(2-aminopyrimidin-4-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72867402
(4aR,8aR)-2-(3-methylsulfanylpropyl)-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72876577
1-{2-[(4aR*,8aR*)-4a-hydroxy-7-pyrimidin-2-yloctahydro-2,7-naphthyridin-2(1H)-yl]ethyl}pyrrolidin-2-one
CID 72916790
(4S)-3,3,4-trimethyl-1-(2-pyrimidinylmethyl)-4-piperidinol
CID 72908514
(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-3,4-dimethyl-4-piperidinol
CID 72937590
(3S,4R)-3-fluoro-4-methyl-1-pyrimidin-2-ylpiperidin-4-ol
CID 176126487
(3R,4S)-3-fluoro-4-methyl-1-pyrimidin-2-ylpiperidin-4-ol
CID 176126489
2-[4-(3-Methylpiperidin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 45808286
(4aS*,8aS*)-2-(6-aminopyrimidin-4-yl)-7-(propylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72858945
4-Methyl-1-pyrimidin-2-ylpiperidin-4-ol
CID 80702731
2,4-Dimethyl-3-(pyrimidin-2-ylmethyl)pentan-3-ol
CID 162531611
Ethane;1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]piperidin-4-ol
CID 171069995

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-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-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 72932971) is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is HSSFMQXSXUONEX-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-17(2)23(21,22)19-9-5-14(20)4-8-18(10-12(14)11-19)13-15-6-3-7-16-13/h3,6-7,12,20H,4-5,8-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide has a molecular weight of 341.44 g/mol, XLogP of -0.45, 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-pyrimidin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is sourced from PubChem (CID 72932971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).