(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide

C16H26N6O2 — CID 72840780

IUPAC(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCn1ccnn1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C16H26N6O2/c23-15(18-4-3-8-22-9-5-19-20-22)13-10-14(12-17-11-13)16(24)21-6-1-2-7-21/h5,9,13-14,17H,1-4,6-8,10-12H2,(H,18,23)/t13-,14+/m1/s1
InChIKeyOADFLXLCHQHOCF-KGLIPLIRSA-N
MW334.42 g/mol
LogP-0.37
Rot. Bonds6

About (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide

(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 72840780) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
PubChem CID72840780
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCn1ccnn1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C16H26N6O2/c23-15(18-4-3-8-22-9-5-19-20-22)13-10-14(12-17-11-13)16(24)21-6-1-2-7-21/h5,9,13-14,17H,1-4,6-8,10-12H2,(H,18,23)/t13-,14+/m1/s1
InChIKeyOADFLXLCHQHOCF-KGLIPLIRSA-N
XLogP-0.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide (CID 72840780) is (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide is O=C(NCCCn1ccnn1)[C@H]1CNC[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is OADFLXLCHQHOCF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N6O2/c23-15(18-4-3-8-22-9-5-19-20-22)13-10-14(12-17-11-13)16(24)21-6-1-2-7-21/h5,9,13-14,17H,1-4,6-8,10-12H2,(H,18,23)/t13-,14+/m1/s1.
What are the key properties of (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
(3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(pyrrolidine-1-carbonyl)-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 72840780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).