(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide

C23H33N5O3S — CID 133134087

IUPAC(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@H]2CN(S(=O)(=O)N(C)C)CC[C@H]21
InChIInChI=1S/C23H33N5O3S/c1-17-21(18(2)28(24-17)20-10-6-5-7-11-20)15-23(29)27-13-8-9-19-16-26(14-12-22(19)27)32(30,31)25(3)4/h5-7,10-11,19,22H,8-9,12-16H2,1-4H3/t19-,22+/m0/s1
InChIKeyAXTGEXYDPQZNTM-SIKLNZKXSA-N
MW459.62 g/mol
LogP2.15
Rot. Bonds5

About (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide

(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide (PubChem CID 133134087) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
PubChem CID133134087
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@H]2CN(S(=O)(=O)N(C)C)CC[C@H]21
InChIInChI=1S/C23H33N5O3S/c1-17-21(18(2)28(24-17)20-10-6-5-7-11-20)15-23(29)27-13-8-9-19-16-26(14-12-22(19)27)32(30,31)25(3)4/h5-7,10-11,19,22H,8-9,12-16H2,1-4H3/t19-,22+/m0/s1
InChIKeyAXTGEXYDPQZNTM-SIKLNZKXSA-N
XLogP2.15
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide with MolForge

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Related Compounds

(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 94486758
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 56818581
(4aR,8aS)-N,N-dimethyl-1-[2-(4-methylsulfanylphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 26341449
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119437515
(4aR,8aS)-N,N-dimethyl-1-[(2S)-2-phenylpropanoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 26402349
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
3-amino-N-[[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579736
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The IUPAC name of (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide (CID 133134087) is (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide.
What is the SMILES notation for (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The canonical SMILES for (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@H]2CN(S(=O)(=O)N(C)C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
The InChIKey is AXTGEXYDPQZNTM-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-17-21(18(2)28(24-17)20-10-6-5-7-11-20)15-23(29)27-13-8-9-19-16-26(14-12-22(19)27)32(30,31)25(3)4/h5-7,10-11,19,22H,8-9,12-16H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide?
(4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide has a molecular weight of 459.62 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide is sourced from PubChem (CID 133134087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).