2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid

C16H17N3O4 — CID 167848393

IUPAC2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NC[C@@H]2Cc3ccccc3CO2)c1=O
InChIInChI=1S/C16H17N3O4/c20-14(21)9-19-6-5-17-15(16(19)22)18-8-13-7-11-3-1-2-4-12(11)10-23-13/h1-6,13H,7-10H2,(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyFADCNKLBKOHPOM-ZDUSSCGKSA-N
MW315.33 g/mol
LogP0.88
Rot. Bonds5

About 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid

2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 167848393) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
PubChem CID167848393
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
SMILESO=C(O)Cn1ccnc(NC[C@@H]2Cc3ccccc3CO2)c1=O
InChIInChI=1S/C16H17N3O4/c20-14(21)9-19-6-5-17-15(16(19)22)18-8-13-7-11-3-1-2-4-12(11)10-23-13/h1-6,13H,7-10H2,(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyFADCNKLBKOHPOM-ZDUSSCGKSA-N
XLogP0.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-1H-isochromen-3-yl)acetic acid
CID 10261981
2-[3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxopyrazin-1-yl]acetic acid
CID 167809627
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 90635122
2-[3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]-2-oxopyrazin-1-yl]acetic acid
CID 167863491
2-[2-oxo-3-(2-quinolin-6-ylethylamino)pyrazin-1-yl]acetic acid
CID 167803874
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
2-[3-(3-bicyclo[3.2.1]octanylamino)-2-oxopyrazin-1-yl]acetic acid
CID 167840076
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
2-[2-oxo-3-(2-spiro[3.3]heptan-2-ylethylamino)pyrazin-1-yl]acetic acid
CID 166356949
2-[3-[(6,6-difluoro-1-bicyclo[3.1.0]hexanyl)methylamino]-2-oxopyrazin-1-yl]acetic acid
CID 167776568
3-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 104695867

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid (CID 167848393) is 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid is O=C(O)Cn1ccnc(NC[C@@H]2Cc3ccccc3CO2)c1=O.
What is the InChIKey of 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is FADCNKLBKOHPOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-14(21)9-19-6-5-17-15(16(19)22)18-8-13-7-11-3-1-2-4-12(11)10-23-13/h1-6,13H,7-10H2,(H,17,18)(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 315.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 167848393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).