(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C20H28BrN3O4 — CID 67333766

IUPAC(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C20H28BrN3O4/c1-13(2)11-15(17-19(26)28-20(3,4)27-17)18(25)24-9-7-23(8-10-24)16-6-5-14(21)12-22-16/h5-6,12-13,15,17H,7-11H2,1-4H3/t15-,17+/m0/s1
InChIKeyYPCYKOFBFNOHOG-DOTOQJQBSA-N
MW454.37 g/mol
LogP2.83
Rot. Bonds5

About (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67333766) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID67333766
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Name(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C20H28BrN3O4/c1-13(2)11-15(17-19(26)28-20(3,4)27-17)18(25)24-9-7-23(8-10-24)16-6-5-14(21)12-22-16/h5-6,12-13,15,17H,7-11H2,1-4H3/t15-,17+/m0/s1
InChIKeyYPCYKOFBFNOHOG-DOTOQJQBSA-N
XLogP2.83
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67333766) is (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is CC(C)C[C@H](C(=O)N1CCN(c2ccc(Br)cn2)CC1)[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is YPCYKOFBFNOHOG-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-13(2)11-15(17-19(26)28-20(3,4)27-17)18(25)24-9-7-23(8-10-24)16-6-5-14(21)12-22-16/h5-6,12-13,15,17H,7-11H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 454.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67333766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).