6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide

C16H21N5O — CID 133399815

IUPAC6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C16H21N5O/c1-2-5-17-16(22)13-3-4-15(18-10-13)19-11-14-12-20-6-8-21(14)9-7-20/h1,3-4,10,14H,5-9,11-12H2,(H,17,22)(H,18,19)
InChIKeyQKQUCGQLZUGPEU-UHFFFAOYSA-N
MW299.38 g/mol
LogP-0.14
Rot. Bonds5

About 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide

6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 133399815) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID133399815
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NCC2CN3CCN2CC3)nc1
InChIInChI=1S/C16H21N5O/c1-2-5-17-16(22)13-3-4-15(18-10-13)19-11-14-12-20-6-8-21(14)9-7-20/h1,3-4,10,14H,5-9,11-12H2,(H,17,22)(H,18,19)
InChIKeyQKQUCGQLZUGPEU-UHFFFAOYSA-N
XLogP-0.14
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide with MolForge

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Related Compounds

N-prop-2-ynyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486904
6-[[2-(cyclopropylmethylamino)-2-oxoethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133441783
5-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)pyridine-2,5-dicarboxamide
CID 146091681
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
N-prop-2-ynyl-6-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pyridine-3-carboxamide
CID 71931528
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133357122
(2R)-2-[[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]amino]propanoic acid
CID 122049964
6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133315488
6-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133325827
6-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133316628
N-[(1-methylpiperidin-2-yl)methyl]-6-(propylamino)pyridine-3-carboxamide
CID 62173667
(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063342

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide (CID 133399815) is 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(NCC2CN3CCN2CC3)nc1.
What is the InChIKey of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is QKQUCGQLZUGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-5-17-16(22)13-3-4-15(18-10-13)19-11-14-12-20-6-8-21(14)9-7-20/h1,3-4,10,14H,5-9,11-12H2,(H,17,22)(H,18,19).
What are the key properties of 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide?
6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 299.38 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 133399815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).