2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one

C27H30F3N5O — CID 156527301

IUPAC2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCC5(CCNCC5)C4=O)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O/c1-16-20(5-4-6-23(16)27(28,29)30)17(2)32-24-22-15-19(7-8-21(22)18(3)33-34-24)35-14-11-26(25(35)36)9-12-31-13-10-26/h4-8,15,17,31H,9-14H2,1-3H3,(H,32,34)/t17-/m1/s1
InChIKeyXFPWNUQDWMEKKH-QGZVFWFLSA-N
MW497.57 g/mol
LogP5.55
Rot. Bonds4

About 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one

2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 156527301) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID156527301
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCC5(CCNCC5)C4=O)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H30F3N5O/c1-16-20(5-4-6-23(16)27(28,29)30)17(2)32-24-22-15-19(7-8-21(22)18(3)33-34-24)35-14-11-26(25(35)36)9-12-31-13-10-26/h4-8,15,17,31H,9-14H2,1-3H3,(H,32,34)/t17-/m1/s1
InChIKeyXFPWNUQDWMEKKH-QGZVFWFLSA-N
XLogP5.55
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 156527301) is 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCC5(CCNCC5)C4=O)cc23)cccc1C(F)(F)F.
What is the InChIKey of 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XFPWNUQDWMEKKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-16-20(5-4-6-23(16)27(28,29)30)17(2)32-24-22-15-19(7-8-21(22)18(3)33-34-24)35-14-11-26(25(35)36)9-12-31-13-10-26/h4-8,15,17,31H,9-14H2,1-3H3,(H,32,34)/t17-/m1/s1.
What are the key properties of 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one?
2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 497.57 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 156527301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).