3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C26H29N3O2 — CID 45137948

IUPAC3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(N3CCC[C@@H]3CO)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-18-5-9-21(10-6-18)22-12-23(14-25(13-22)29-11-3-4-24(29)17-30)26(31)28-16-20-8-7-19(2)27-15-20/h5-10,12-15,24,30H,3-4,11,16-17H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyYLBGKCQQFOPUGP-XMMPIXPASA-N
MW415.54 g/mol
LogP4.26
Rot. Bonds6

About 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 45137948) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID45137948
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(N3CCC[C@@H]3CO)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-18-5-9-21(10-6-18)22-12-23(14-25(13-22)29-11-3-4-24(29)17-30)26(31)28-16-20-8-7-19(2)27-15-20/h5-10,12-15,24,30H,3-4,11,16-17H2,1-2H3,(H,28,31)/t24-/m1/s1
InChIKeyYLBGKCQQFOPUGP-XMMPIXPASA-N
XLogP4.26
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 45137948) is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(N3CCC[C@@H]3CO)c2)cc1.
What is the InChIKey of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is YLBGKCQQFOPUGP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-5-9-21(10-6-18)22-12-23(14-25(13-22)29-11-3-4-24(29)17-30)26(31)28-16-20-8-7-19(2)27-15-20/h5-10,12-15,24,30H,3-4,11,16-17H2,1-2H3,(H,28,31)/t24-/m1/s1.
What are the key properties of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 45137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).