N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide

C22H28N4O3 — CID 69412721

IUPACN'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide
SMILESCN(C(=O)CCC(=O)Nc1cccnc1)[C@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-25(22(29)10-9-21(28)24-18-8-5-12-23-14-18)20(17-6-3-2-4-7-17)16-26-13-11-19(27)15-26/h2-8,12,14,19-20,27H,9-11,13,15-16H2,1H3,(H,24,28)/t19?,20-/m1/s1
InChIKeyOAZNVARZWJKVRZ-GFOWMXPYSA-N
MW396.49 g/mol
LogP2.07
Rot. Bonds8

About N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide

N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide (PubChem CID 69412721) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide
PubChem CID69412721
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide
SMILESCN(C(=O)CCC(=O)Nc1cccnc1)[C@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-25(22(29)10-9-21(28)24-18-8-5-12-23-14-18)20(17-6-3-2-4-7-17)16-26-13-11-19(27)15-26/h2-8,12,14,19-20,27H,9-11,13,15-16H2,1H3,(H,24,28)/t19?,20-/m1/s1
InChIKeyOAZNVARZWJKVRZ-GFOWMXPYSA-N
XLogP2.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide?
The IUPAC name of N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide (CID 69412721) is N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide.
What is the SMILES notation for N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide?
The canonical SMILES for N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide is CN(C(=O)CCC(=O)Nc1cccnc1)[C@H](CN1CCC(O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide?
The InChIKey is OAZNVARZWJKVRZ-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(22(29)10-9-21(28)24-18-8-5-12-23-14-18)20(17-6-3-2-4-7-17)16-26-13-11-19(27)15-26/h2-8,12,14,19-20,27H,9-11,13,15-16H2,1H3,(H,24,28)/t19?,20-/m1/s1.
What are the key properties of N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide?
N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide has a molecular weight of 396.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N'-methyl-N-pyridin-3-ylbutanediamide is sourced from PubChem (CID 69412721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).