N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide

C16H20N2O3 — CID 107523083

IUPACN-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
SMILESO=C(NC1CCCCCC1O)c1ncccc1C#CCO
InChIInChI=1S/C16H20N2O3/c19-11-5-7-12-6-4-10-17-15(12)16(21)18-13-8-2-1-3-9-14(13)20/h4,6,10,13-14,19-20H,1-3,8-9,11H2,(H,18,21)
InChIKeyNNEZEYGSTKXVES-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.85
Rot. Bonds2

About N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide

N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide (PubChem CID 107523083) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
PubChem CID107523083
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
SMILESO=C(NC1CCCCCC1O)c1ncccc1C#CCO
InChIInChI=1S/C16H20N2O3/c19-11-5-7-12-6-4-10-17-15(12)16(21)18-13-8-2-1-3-9-14(13)20/h4,6,10,13-14,19-20H,1-3,8-9,11H2,(H,18,21)
InChIKeyNNEZEYGSTKXVES-UHFFFAOYSA-N
XLogP0.85
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide?
The IUPAC name of N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide (CID 107523083) is N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide?
The canonical SMILES for N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide is O=C(NC1CCCCCC1O)c1ncccc1C#CCO.
What is the InChIKey of N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide?
The InChIKey is NNEZEYGSTKXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-11-5-7-12-6-4-10-17-15(12)16(21)18-13-8-2-1-3-9-14(13)20/h4,6,10,13-14,19-20H,1-3,8-9,11H2,(H,18,21).
What are the key properties of N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide?
N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycycloheptyl)-3-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide is sourced from PubChem (CID 107523083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).