N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C16H26N4O4S — CID 172673100

IUPACN-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cnn(C)c3C)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C16H26N4O4S/c1-10-16(7-17-19(10)3)25(22,23)20-8-12-5-14(18-11(2)21)15(24-4)6-13(12)9-20/h7,12-15H,5-6,8-9H2,1-4H3,(H,18,21)/t12-,13+,14-,15-/m1/s1
InChIKeyHSJHJRSFPPHFEH-LXTVHRRPSA-N
MW370.48 g/mol
LogP0.28
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172673100) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172673100
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cnn(C)c3C)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C16H26N4O4S/c1-10-16(7-17-19(10)3)25(22,23)20-8-12-5-14(18-11(2)21)15(24-4)6-13(12)9-20/h7,12-15H,5-6,8-9H2,1-4H3,(H,18,21)/t12-,13+,14-,15-/m1/s1
InChIKeyHSJHJRSFPPHFEH-LXTVHRRPSA-N
XLogP0.28
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172673100) is N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cnn(C)c3C)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is HSJHJRSFPPHFEH-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-10-16(7-17-19(10)3)25(22,23)20-8-12-5-14(18-11(2)21)15(24-4)6-13(12)9-20/h7,12-15H,5-6,8-9H2,1-4H3,(H,18,21)/t12-,13+,14-,15-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 370.48 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172673100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).