(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C13H19ClN4O3 — CID 90765754

IUPAC(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCCCN)c2=O
InChIInChI=1S/C13H19ClN4O3/c1-13(2)6-7(12(20)21)18-8(13)9(14)17-10(11(18)19)16-5-3-4-15/h7H,3-6,15H2,1-2H3,(H,16,17)(H,20,21)/t7-/m0/s1
InChIKeyFXEKVWQMIUIYEZ-ZETCQYMHSA-N
MW314.77 g/mol
LogP0.96
Rot. Bonds5

About (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90765754) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90765754
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCCCN)c2=O
InChIInChI=1S/C13H19ClN4O3/c1-13(2)6-7(12(20)21)18-8(13)9(14)17-10(11(18)19)16-5-3-4-15/h7H,3-6,15H2,1-2H3,(H,16,17)(H,20,21)/t7-/m0/s1
InChIKeyFXEKVWQMIUIYEZ-ZETCQYMHSA-N
XLogP0.96
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90765754) is (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCCCN)c2=O.
What is the InChIKey of (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is FXEKVWQMIUIYEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2)6-7(12(20)21)18-8(13)9(14)17-10(11(18)19)16-5-3-4-15/h7H,3-6,15H2,1-2H3,(H,16,17)(H,20,21)/t7-/m0/s1.
What are the key properties of (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3-aminopropylamino)-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90765754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).