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

C17H29N5O3S — CID 72896549

IUPAC(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-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(Cc3nccn3C3CC3)C[C@@H]2C1
InChIInChI=1S/C17H29N5O3S/c1-19(2)26(24,25)21-9-6-17(23)5-8-20(11-14(17)12-21)13-16-18-7-10-22(16)15-3-4-15/h7,10,14-15,23H,3-6,8-9,11-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyZSSHGDVWLJMPBK-RHSMWYFYSA-N
MW383.52 g/mol
LogP0.28
Rot. Bonds5

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

(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (PubChem CID 72896549) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-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-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
PubChem CID72896549
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-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(Cc3nccn3C3CC3)C[C@@H]2C1
InChIInChI=1S/C17H29N5O3S/c1-19(2)26(24,25)21-9-6-17(23)5-8-20(11-14(17)12-21)13-16-18-7-10-22(16)15-3-4-15/h7,10,14-15,23H,3-6,8-9,11-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyZSSHGDVWLJMPBK-RHSMWYFYSA-N
XLogP0.28
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 133112687
7-[(5-ethyl-2-pyridinyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 156603615
1-[(1-cyclopropylimidazol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91843553
(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
1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-methylbut-2-en-1-one
CID 72883256
(4aS,8aR)-4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-sulfonamide
CID 124896412
3-[5-(dimethylsulfamoyl)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 138386330
(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
N-[2-[(3aS,6aS)-2-[(1-cyclopropylimidazol-2-yl)methyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]acetamide
CID 166617149
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
CID 72874031
(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 133111427
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-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-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide (CID 72896549) is (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-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-[(1-cyclopropylimidazol-2-yl)methyl]-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-[(1-cyclopropylimidazol-2-yl)methyl]-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(Cc3nccn3C3CC3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
The InChIKey is ZSSHGDVWLJMPBK-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-19(2)26(24,25)21-9-6-17(23)5-8-20(11-14(17)12-21)13-16-18-7-10-22(16)15-3-4-15/h7,10,14-15,23H,3-6,8-9,11-13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide?
(4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[(1-cyclopropylimidazol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide is sourced from PubChem (CID 72896549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).