3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C27H31N3O2 — CID 58188361

IUPAC3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CN3CCCC3)c2)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-9-22(10-6-19)23-13-24(26(31)18-30-11-3-4-12-30)15-25(14-23)27(32)29-17-21-8-7-20(2)28-16-21/h5-10,13-16,26,31H,3-4,11-12,17-18H2,1-2H3,(H,29,32)
InChIKeyIWDHACGESYMUPK-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.42
Rot. Bonds7

About 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 58188361) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID58188361
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CN3CCCC3)c2)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-9-22(10-6-19)23-13-24(26(31)18-30-11-3-4-12-30)15-25(14-23)27(32)29-17-21-8-7-20(2)28-16-21/h5-10,13-16,26,31H,3-4,11-12,17-18H2,1-2H3,(H,29,32)
InChIKeyIWDHACGESYMUPK-UHFFFAOYSA-N
XLogP4.42
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 58188361) is 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(O)CN3CCCC3)c2)cc1.
What is the InChIKey of 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is IWDHACGESYMUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-5-9-22(10-6-19)23-13-24(26(31)18-30-11-3-4-12-30)15-25(14-23)27(32)29-17-21-8-7-20(2)28-16-21/h5-10,13-16,26,31H,3-4,11-12,17-18H2,1-2H3,(H,29,32).
What are the key properties of 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 429.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58188361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).