N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide

C16H26N4O2 — CID 91910947

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H26N4O2/c1-19(2)9-14-10-20(8-13-5-4-6-17-7-13)11-15(14)18-16(21)12-22-3/h4-7,14-15H,8-12H2,1-3H3,(H,18,21)/t14-,15-/m1/s1
InChIKeyXMPKNIKNHOJYMV-HUUCEWRRSA-N
MW306.41 g/mol
LogP0.21
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 91910947) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID91910947
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H26N4O2/c1-19(2)9-14-10-20(8-13-5-4-6-17-7-13)11-15(14)18-16(21)12-22-3/h4-7,14-15H,8-12H2,1-3H3,(H,18,21)/t14-,15-/m1/s1
InChIKeyXMPKNIKNHOJYMV-HUUCEWRRSA-N
XLogP0.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 91910947) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is XMPKNIKNHOJYMV-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-19(2)9-14-10-20(8-13-5-4-6-17-7-13)11-15(14)18-16(21)12-22-3/h4-7,14-15H,8-12H2,1-3H3,(H,18,21)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 306.41 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 91910947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).