2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide

C28H36N6O2 — CID 171086373

IUPAC2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide
SMILESCNC1CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(-c4cnn(C)c4)cc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C28H36N6O2/c1-19-5-6-25(34-17-24(18-34)29-3)14-27(19)28(35)31-20(2)21-11-22(23-15-30-32(4)16-23)13-26(12-21)33-7-9-36-10-8-33/h5-6,11-16,20,24,29H,7-10,17-18H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyWJZBBZSLOPHEPD-HXUWFJFHSA-N
MW488.64 g/mol
LogP3.13
Rot. Bonds7

About 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide

2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide (PubChem CID 171086373) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide
PubChem CID171086373
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide
SMILESCNC1CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(-c4cnn(C)c4)cc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C28H36N6O2/c1-19-5-6-25(34-17-24(18-34)29-3)14-27(19)28(35)31-20(2)21-11-22(23-15-30-32(4)16-23)13-26(12-21)33-7-9-36-10-8-33/h5-6,11-16,20,24,29H,7-10,17-18H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyWJZBBZSLOPHEPD-HXUWFJFHSA-N
XLogP3.13
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide?
The IUPAC name of 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide (CID 171086373) is 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide?
The canonical SMILES for 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide is CNC1CN(c2ccc(C)c(C(=O)N[C@H](C)c3cc(-c4cnn(C)c4)cc(N4CCOCC4)c3)c2)C1.
What is the InChIKey of 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide?
The InChIKey is WJZBBZSLOPHEPD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-19-5-6-25(34-17-24(18-34)29-3)14-27(19)28(35)31-20(2)21-11-22(23-15-30-32(4)16-23)13-26(12-21)33-7-9-36-10-8-33/h5-6,11-16,20,24,29H,7-10,17-18H2,1-4H3,(H,31,35)/t20-/m1/s1.
What are the key properties of 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide?
2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide has a molecular weight of 488.64 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(methylamino)azetidin-1-yl]-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-morpholin-4-ylphenyl]ethyl]benzamide is sourced from PubChem (CID 171086373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).