N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C18H28N4O3 — CID 146592641

IUPACN-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCO)nc2)C1
InChIInChI=1S/C18H28N4O3/c1-13(24)21(4)15-7-9-22(12-15)17(25)14-5-6-16(19-11-14)20-18(2,3)8-10-23/h5-6,11,15,23H,7-10,12H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyKPVHQUACMWDXFV-HNNXBMFYSA-N
MW348.45 g/mol
LogP1.35
Rot. Bonds6

About N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146592641) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID146592641
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCO)nc2)C1
InChIInChI=1S/C18H28N4O3/c1-13(24)21(4)15-7-9-22(12-15)17(25)14-5-6-16(19-11-14)20-18(2,3)8-10-23/h5-6,11,15,23H,7-10,12H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyKPVHQUACMWDXFV-HNNXBMFYSA-N
XLogP1.35
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146592641) is N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCO)nc2)C1.
What is the InChIKey of N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is KPVHQUACMWDXFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(24)21(4)15-7-9-22(12-15)17(25)14-5-6-16(19-11-14)20-18(2,3)8-10-23/h5-6,11,15,23H,7-10,12H2,1-4H3,(H,19,20)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 348.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146592641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).