[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C21H22N8O4 — CID 134302841

IUPAC[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)ONc1ncccc1N)CCC2
InChIInChI=1S/C21H22N8O4/c1-11-15(17(30)19(31)25-21(6-7-21)14-10-24-28-26-14)13-5-3-9-29(13)16(11)20(32)33-27-18-12(22)4-2-8-23-18/h2,4,8,10H,3,5-7,9,22H2,1H3,(H,23,27)(H,25,31)(H,24,26,28)
InChIKeyOESOGMVDLUBHTF-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.01
Rot. Bonds7

About [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 134302841) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Name[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID134302841
Molecular FormulaC21H22N8O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)ONc1ncccc1N)CCC2
InChIInChI=1S/C21H22N8O4/c1-11-15(17(30)19(31)25-21(6-7-21)14-10-24-28-26-14)13-5-3-9-29(13)16(11)20(32)33-27-18-12(22)4-2-8-23-18/h2,4,8,10H,3,5-7,9,22H2,1H3,(H,23,27)(H,25,31)(H,24,26,28)
InChIKeyOESOGMVDLUBHTF-UHFFFAOYSA-N
XLogP1.01
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 134302841) is [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)ONc1ncccc1N)CCC2.
What is the InChIKey of [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is OESOGMVDLUBHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-11-15(17(30)19(31)25-21(6-7-21)14-10-24-28-26-14)13-5-3-9-29(13)16(11)20(32)33-27-18-12(22)4-2-8-23-18/h2,4,8,10H,3,5-7,9,22H2,1H3,(H,23,27)(H,25,31)(H,24,26,28).
What are the key properties of [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
[(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-2-pyridinyl)amino] 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 134302841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).