N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide

C17H28N8O2 — CID 59498672

IUPACN-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide
SMILESCc1cn(CCCCC(=O)N2CCCC2C(=O)N(C)CCCN=[N+]=[N-])nn1
InChIInChI=1S/C17H28N8O2/c1-14-13-24(22-20-14)11-4-3-8-16(26)25-12-5-7-15(25)17(27)23(2)10-6-9-19-21-18/h13,15H,3-12H2,1-2H3
InChIKeyRRVNLXYYFXLJRI-UHFFFAOYSA-N
MW376.47 g/mol
LogP1.91
Rot. Bonds10

About N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide

N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 59498672) has the molecular formula C17H28N8O2 and a molecular weight of 376.47 g/mol. Its IUPAC name is N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide
PubChem CID59498672
Molecular FormulaC17H28N8O2
Molecular Weight376.47 g/mol
Exact Mass376.23
IUPAC NameN-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide
SMILESCc1cn(CCCCC(=O)N2CCCC2C(=O)N(C)CCCN=[N+]=[N-])nn1
InChIInChI=1S/C17H28N8O2/c1-14-13-24(22-20-14)11-4-3-8-16(26)25-12-5-7-15(25)17(27)23(2)10-6-9-19-21-18/h13,15H,3-12H2,1-2H3
InChIKeyRRVNLXYYFXLJRI-UHFFFAOYSA-N
XLogP1.91
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide (CID 59498672) is N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide is Cc1cn(CCCCC(=O)N2CCCC2C(=O)N(C)CCCN=[N+]=[N-])nn1.
What is the InChIKey of N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RRVNLXYYFXLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O2/c1-14-13-24(22-20-14)11-4-3-8-16(26)25-12-5-7-15(25)17(27)23(2)10-6-9-19-21-18/h13,15H,3-12H2,1-2H3.
What are the key properties of N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide?
N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-N-methyl-1-[5-(4-methyltriazol-1-yl)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59498672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).