5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

C38H44N6O4 — CID 139375162

IUPAC5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CC(C)(O)C5)cn4)c3C)c2C)ncc1CN1CC(C)(O)C1
InChIInChI=1S/C38H44N6O4/c1-23-13-33(39-15-27(23)17-43-19-37(5,47)20-43)35(45)41-31-11-7-9-29(25(31)3)30-10-8-12-32(26(30)4)42-36(46)34-14-24(2)28(16-40-34)18-44-21-38(6,48)22-44/h7-16,47-48H,17-22H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyVICSUEXIAVSPQX-UHFFFAOYSA-N
MW648.81 g/mol
LogP5.02
Rot. Bonds9

About 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375162) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375162
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Name5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CC(C)(O)C5)cn4)c3C)c2C)ncc1CN1CC(C)(O)C1
InChIInChI=1S/C38H44N6O4/c1-23-13-33(39-15-27(23)17-43-19-37(5,47)20-43)35(45)41-31-11-7-9-29(25(31)3)30-10-8-12-32(26(30)4)42-36(46)34-14-24(2)28(16-40-34)18-44-21-38(6,48)22-44/h7-16,47-48H,17-22H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyVICSUEXIAVSPQX-UHFFFAOYSA-N
XLogP5.02
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375162) is 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CC(C)(O)C5)cn4)c3C)c2C)ncc1CN1CC(C)(O)C1.
What is the InChIKey of 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is VICSUEXIAVSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-23-13-33(39-15-27(23)17-43-19-37(5,47)20-43)35(45)41-31-11-7-9-29(25(31)3)30-10-8-12-32(26(30)4)42-36(46)34-14-24(2)28(16-40-34)18-44-21-38(6,48)22-44/h7-16,47-48H,17-22H2,1-6H3,(H,41,45)(H,42,46).
What are the key properties of 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-N-[3-[3-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).