4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide

C18H21N3O2 — CID 50948352

IUPAC4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide
SMILESCc1cncc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIInChI=1S/C18H21N3O2/c1-13-8-16(10-19-9-13)20-18(23)15-4-2-14(3-5-15)11-21-7-6-17(22)12-21/h2-5,8-10,17,22H,6-7,11-12H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyCIDUXDZYIUQUDR-KRWDZBQOSA-N
MW311.39 g/mol
LogP2.21
Rot. Bonds4

About 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide

4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide (PubChem CID 50948352) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide
PubChem CID50948352
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide
SMILESCc1cncc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1
InChIInChI=1S/C18H21N3O2/c1-13-8-16(10-19-9-13)20-18(23)15-4-2-14(3-5-15)11-21-7-6-17(22)12-21/h2-5,8-10,17,22H,6-7,11-12H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyCIDUXDZYIUQUDR-KRWDZBQOSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The IUPAC name of 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide (CID 50948352) is 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide is Cc1cncc(NC(=O)c2ccc(CN3CC[C@H](O)C3)cc2)c1.
What is the InChIKey of 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
The InChIKey is CIDUXDZYIUQUDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-8-16(10-19-9-13)20-18(23)15-4-2-14(3-5-15)11-21-7-6-17(22)12-21/h2-5,8-10,17,22H,6-7,11-12H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide?
4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide has a molecular weight of 311.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 50948352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).