(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

C17H17Cl2N3O2 — CID 134578593

IUPAC(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@H]1C(=O)N2C(C[C@](C)(C#N)[C@@H]2c2ccc(Cl)c(Cl)c2)C(=O)N1C
InChIInChI=1S/C17H17Cl2N3O2/c1-9-15(23)22-13(16(24)21(9)3)7-17(2,8-20)14(22)10-4-5-11(18)12(19)6-10/h4-6,9,13-14H,7H2,1-3H3/t9-,13?,14-,17+/m0/s1
InChIKeyWYSAHMFLRXSSKM-ONQCUWCUSA-N
MW366.25 g/mol
LogP3.03
Rot. Bonds1

About (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile

(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (PubChem CID 134578593) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
PubChem CID134578593
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC Name(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
SMILESC[C@H]1C(=O)N2C(C[C@](C)(C#N)[C@@H]2c2ccc(Cl)c(Cl)c2)C(=O)N1C
InChIInChI=1S/C17H17Cl2N3O2/c1-9-15(23)22-13(16(24)21(9)3)7-17(2,8-20)14(22)10-4-5-11(18)12(19)6-10/h4-6,9,13-14H,7H2,1-3H3/t9-,13?,14-,17+/m0/s1
InChIKeyWYSAHMFLRXSSKM-ONQCUWCUSA-N
XLogP3.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The IUPAC name of (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile (CID 134578593) is (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile.
What is the SMILES notation for (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The canonical SMILES for (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is C[C@H]1C(=O)N2C(C[C@](C)(C#N)[C@@H]2c2ccc(Cl)c(Cl)c2)C(=O)N1C.
What is the InChIKey of (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
The InChIKey is WYSAHMFLRXSSKM-ONQCUWCUSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c1-9-15(23)22-13(16(24)21(9)3)7-17(2,8-20)14(22)10-4-5-11(18)12(19)6-10/h4-6,9,13-14H,7H2,1-3H3/t9-,13?,14-,17+/m0/s1.
What are the key properties of (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile?
(3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile has a molecular weight of 366.25 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-6-(3,4-dichlorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile is sourced from PubChem (CID 134578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).