[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone

C16H21N3O2 — CID 107522944

IUPAC[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
SMILESCC1CN(C(=O)c2ncccc2C#CCO)CC1N(C)C
InChIInChI=1S/C16H21N3O2/c1-12-10-19(11-14(12)18(2)3)16(21)15-13(7-5-9-20)6-4-8-17-15/h4,6,8,12,14,20H,9-11H2,1-3H3
InChIKeyWODUVQCJBOWYCN-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.45
Rot. Bonds2

About [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone

[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone (PubChem CID 107522944) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
PubChem CID107522944
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
SMILESCC1CN(C(=O)c2ncccc2C#CCO)CC1N(C)C
InChIInChI=1S/C16H21N3O2/c1-12-10-19(11-14(12)18(2)3)16(21)15-13(7-5-9-20)6-4-8-17-15/h4,6,8,12,14,20H,9-11H2,1-3H3
InChIKeyWODUVQCJBOWYCN-UHFFFAOYSA-N
XLogP0.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523358
(3-hydroxy-4-methylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107523336
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 107522681
(2-chloro-3-pyridinyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026054
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522288
N-(2,2-difluoroethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
CID 107523217
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 107523333
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 107523010
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 107523332
N-(1-hydroxy-2-methylpropan-2-yl)-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
CID 107523154

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone?
The IUPAC name of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone (CID 107522944) is [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone is CC1CN(C(=O)c2ncccc2C#CCO)CC1N(C)C.
What is the InChIKey of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone?
The InChIKey is WODUVQCJBOWYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-10-19(11-14(12)18(2)3)16(21)15-13(7-5-9-20)6-4-8-17-15/h4,6,8,12,14,20H,9-11H2,1-3H3.
What are the key properties of [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone?
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone is sourced from PubChem (CID 107522944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).