(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C20H30N4O4S — CID 172656079

IUPAC(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(-c4n[nH]c(C)c4C)o3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C20H30N4O4S/c1-12-13(2)21-22-20(12)17-6-7-19(28-17)29(25,26)24-10-14-8-16(23(3)4)18(27-5)9-15(14)11-24/h6-7,14-16,18H,8-11H2,1-5H3,(H,21,22)/t14-,15+,16-,18-/m1/s1
InChIKeyJBYLBMQMIIPXQM-KYHPRHEASA-N
MW422.55 g/mol
LogP2.26
Rot. Bonds5

About (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172656079) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172656079
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(-c4n[nH]c(C)c4C)o3)C[C@H]2C[C@H]1N(C)C
InChIInChI=1S/C20H30N4O4S/c1-12-13(2)21-22-20(12)17-6-7-19(28-17)29(25,26)24-10-14-8-16(23(3)4)18(27-5)9-15(14)11-24/h6-7,14-16,18H,8-11H2,1-5H3,(H,21,22)/t14-,15+,16-,18-/m1/s1
InChIKeyJBYLBMQMIIPXQM-KYHPRHEASA-N
XLogP2.26
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172656079) is (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccc(-c4n[nH]c(C)c4C)o3)C[C@H]2C[C@H]1N(C)C.
What is the InChIKey of (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is JBYLBMQMIIPXQM-KYHPRHEASA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-12-13(2)21-22-20(12)17-6-7-19(28-17)29(25,26)24-10-14-8-16(23(3)4)18(27-5)9-15(14)11-24/h6-7,14-16,18H,8-11H2,1-5H3,(H,21,22)/t14-,15+,16-,18-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 422.55 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172656079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).