(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile

C21H25N5S2 — CID 7191005

IUPAC(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N
InChIInChI=1S/C21H25N5S2/c1-5-27-21(28-6-2)20(13-23)14(3)15(4)25-17(16-10-8-7-9-11-16)19(20,12-22)18(24)26-21/h7-11,17,25H,5-6H2,1-4H3,(H2,24,26)/t17-,19-,20-/m1/s1
InChIKeyLAPWMKGSGLMNJI-MISYRCLQSA-N
MW411.60 g/mol
LogP4.18
Rot. Bonds5

About (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile

(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile (PubChem CID 7191005) has the molecular formula C21H25N5S2 and a molecular weight of 411.60 g/mol. Its IUPAC name is (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile.

Molecular Properties

Compound Name(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
PubChem CID7191005
Molecular FormulaC21H25N5S2
Molecular Weight411.60 g/mol
Exact Mass411.16
IUPAC Name(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N
InChIInChI=1S/C21H25N5S2/c1-5-27-21(28-6-2)20(13-23)14(3)15(4)25-17(16-10-8-7-9-11-16)19(20,12-22)18(24)26-21/h7-11,17,25H,5-6H2,1-4H3,(H2,24,26)/t17-,19-,20-/m1/s1
InChIKeyLAPWMKGSGLMNJI-MISYRCLQSA-N
XLogP4.18
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile with MolForge

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Related Compounds

(2S,6S,7R)-5-amino-3,3-bis(ethylsulfanyl)-7-phenyl-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene-2,6-dicarbonitrile
CID 1417997
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3364407
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359957
(3aR,4S,7aR)-3-amino-1,1-dimethoxy-6-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile
CID 1418246
2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3373747
(3'aR,4'R,7'aR)-3'-amino-6'-methyl-4'-phenylspiro[1,3-dioxolane-2,1'-4,5-dihydropyrrolo[3,4-c]pyridine]-3'a,7'a-dicarbonitrile
CID 6545819
2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3363533
(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98071805
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
1-ethylsulfanyl-3-phenylcyclobutane-1-carbonitrile
CID 65130950
2-amino-4,4-bis(ethylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384480

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The IUPAC name of (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile (CID 7191005) is (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile.
What is the SMILES notation for (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The canonical SMILES for (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile is CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N.
What is the InChIKey of (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
The InChIKey is LAPWMKGSGLMNJI-MISYRCLQSA-N. The full InChI is InChI=1S/C21H25N5S2/c1-5-27-21(28-6-2)20(13-23)14(3)15(4)25-17(16-10-8-7-9-11-16)19(20,12-22)18(24)26-21/h7-11,17,25H,5-6H2,1-4H3,(H2,24,26)/t17-,19-,20-/m1/s1.
What are the key properties of (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile?
(3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile has a molecular weight of 411.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-3-amino-1,1-bis(ethylsulfanyl)-6,7-dimethyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyridine-3a,7a-dicarbonitrile is sourced from PubChem (CID 7191005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).