3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide

C21H27N3O2 — CID 95708426

About 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide

3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95708426) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 95708426
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide
• SMILES: COc1c(C)cnc(CN2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1C
• InChI: InChI=1S/C21H27N3O2/c1-14-11-23-19(15(2)20(14)26-3)13-24-8-7-17(12-24)9-16-5-4-6-18(10-16)21(22)25/h4-6,10-11,17H,7-9,12-13H2,1-3H3,(H2,22,25)/t17-/m1/s1
• InChIKey: BMUQMQUEXQQFEU-QGZVFWFLSA-N
• XLogP: 2.87
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide (CID 95708426) is 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide is COc1c(C)cnc(CN2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1C.

What is the InChIKey of 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide?

The InChIKey is BMUQMQUEXQQFEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-11-23-19(15(2)20(14)26-3)13-24-8-7-17(12-24)9-16-5-4-6-18(10-16)21(22)25/h4-6,10-11,17H,7-9,12-13H2,1-3H3,(H2,22,25)/t17-/m1/s1.

What are the key properties of 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide?

3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 353.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95708426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).