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

C21H26N4O3 — CID 11440457

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-24(21(28)12-20(27)23-17-8-5-10-22-13-17)19(16-6-3-2-4-7-16)15-25-11-9-18(26)14-25/h2-8,10,13,18-19,26H,9,11-12,14-15H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyQRMWODNOOLVFGC-RBUKOAKNSA-N
MW382.46 g/mol
LogP1.68
Rot. Bonds7

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

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide (PubChem CID 11440457) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide
PubChem CID11440457
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-24(21(28)12-20(27)23-17-8-5-10-22-13-17)19(16-6-3-2-4-7-16)15-25-11-9-18(26)14-25/h2-8,10,13,18-19,26H,9,11-12,14-15H2,1H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyQRMWODNOOLVFGC-RBUKOAKNSA-N
XLogP1.68
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide (CID 11440457) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide is CN(C(=O)CC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide?
The InChIKey is QRMWODNOOLVFGC-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24(21(28)12-20(27)23-17-8-5-10-22-13-17)19(16-6-3-2-4-7-16)15-25-11-9-18(26)14-25/h2-8,10,13,18-19,26H,9,11-12,14-15H2,1H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide has a molecular weight of 382.46 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-pyridin-3-ylpropanediamide is sourced from PubChem (CID 11440457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).