[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

C18H21ClN6O3 — CID 156575391

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C)C)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C18H21ClN6O3/c1-4-24(10-9-23(2)3)18(27)28-17-15-14(20-7-8-21-15)16(26)25(17)13-6-5-12(19)11-22-13/h5-8,11,17H,4,9-10H2,1-3H3/t17-/m0/s1
InChIKeyHLEVFPWYPDFPFF-KRWDZBQOSA-N
MW404.86 g/mol
LogP2.20
Rot. Bonds6

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (PubChem CID 156575391) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
PubChem CID156575391
Molecular FormulaC18H21ClN6O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C)C)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C18H21ClN6O3/c1-4-24(10-9-23(2)3)18(27)28-17-15-14(20-7-8-21-15)16(26)25(17)13-6-5-12(19)11-22-13/h5-8,11,17H,4,9-10H2,1-3H3/t17-/m0/s1
InChIKeyHLEVFPWYPDFPFF-KRWDZBQOSA-N
XLogP2.20
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (CID 156575391) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is CCN(CCN(C)C)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The InChIKey is HLEVFPWYPDFPFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClN6O3/c1-4-24(10-9-23(2)3)18(27)28-17-15-14(20-7-8-21-15)16(26)25(17)13-6-5-12(19)11-22-13/h5-8,11,17H,4,9-10H2,1-3H3/t17-/m0/s1.
What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate has a molecular weight of 404.86 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 156575391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).