methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate

C40H51N5O4 — CID 171773235

IUPACmethyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(CCC(NC(=O)c2ccc3nc4c(cc3c2)CC(C2(C)CC2)CC4)c2cccc(C(=O)NC3CN(C)C3)c2)CC1
InChIInChI=1S/C40H51N5O4/c1-40(14-15-40)32-8-10-35-31(23-32)22-30-21-29(7-9-34(30)42-35)39(48)43-36(13-18-45-16-11-26(12-17-45)19-37(46)49-3)27-5-4-6-28(20-27)38(47)41-33-24-44(2)25-33/h4-7,9,20-22,26,32-33,36H,8,10-19,23-25H2,1-3H3,(H,41,47)(H,43,48)
InChIKeyRAJZILBXRVDETE-UHFFFAOYSA-N
MW665.88 g/mol
LogP5.32
Rot. Bonds11

About methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate

methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate (PubChem CID 171773235) has the molecular formula C40H51N5O4 and a molecular weight of 665.88 g/mol. Its IUPAC name is methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate
PubChem CID171773235
Molecular FormulaC40H51N5O4
Molecular Weight665.88 g/mol
Exact Mass665.39
IUPAC Namemethyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(CCC(NC(=O)c2ccc3nc4c(cc3c2)CC(C2(C)CC2)CC4)c2cccc(C(=O)NC3CN(C)C3)c2)CC1
InChIInChI=1S/C40H51N5O4/c1-40(14-15-40)32-8-10-35-31(23-32)22-30-21-29(7-9-34(30)42-35)39(48)43-36(13-18-45-16-11-26(12-17-45)19-37(46)49-3)27-5-4-6-28(20-27)38(47)41-33-24-44(2)25-33/h4-7,9,20-22,26,32-33,36H,8,10-19,23-25H2,1-3H3,(H,41,47)(H,43,48)
InChIKeyRAJZILBXRVDETE-UHFFFAOYSA-N
XLogP5.32
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate (CID 171773235) is methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(CCC(NC(=O)c2ccc3nc4c(cc3c2)CC(C2(C)CC2)CC4)c2cccc(C(=O)NC3CN(C)C3)c2)CC1.
What is the InChIKey of methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate?
The InChIKey is RAJZILBXRVDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O4/c1-40(14-15-40)32-8-10-35-31(23-32)22-30-21-29(7-9-34(30)42-35)39(48)43-36(13-18-45-16-11-26(12-17-45)19-37(46)49-3)27-5-4-6-28(20-27)38(47)41-33-24-44(2)25-33/h4-7,9,20-22,26,32-33,36H,8,10-19,23-25H2,1-3H3,(H,41,47)(H,43,48).
What are the key properties of methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate has a molecular weight of 665.88 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate is sourced from PubChem (CID 171773235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).