(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid

C19H19N5O4 — CID 139548856

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCNc4ccccc43)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C19H19N5O4/c20-15-10-11(5-6-22-15)9-12-16(18(26)27)24(17(12)25)19(28)23-8-7-21-13-3-1-2-4-14(13)23/h1-6,10,12,16,21H,7-9H2,(H2,20,22)(H,26,27)/t12-,16+/m1/s1
InChIKeyNYBMWXYWDVWKRT-WBMJQRKESA-N
MW381.39 g/mol
LogP1.17
Rot. Bonds3

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 139548856) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID139548856
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCNc4ccccc43)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C19H19N5O4/c20-15-10-11(5-6-22-15)9-12-16(18(26)27)24(17(12)25)19(28)23-8-7-21-13-3-1-2-4-14(13)23/h1-6,10,12,16,21H,7-9H2,(H2,20,22)(H,26,27)/t12-,16+/m1/s1
InChIKeyNYBMWXYWDVWKRT-WBMJQRKESA-N
XLogP1.17
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (CID 139548856) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCNc4ccccc43)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NYBMWXYWDVWKRT-WBMJQRKESA-N. The full InChI is InChI=1S/C19H19N5O4/c20-15-10-11(5-6-22-15)9-12-16(18(26)27)24(17(12)25)19(28)23-8-7-21-13-3-1-2-4-14(13)23/h1-6,10,12,16,21H,7-9H2,(H2,20,22)(H,26,27)/t12-,16+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139548856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).