[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H35N5O2 — CID 124976027

IUPAC[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc34)C2)cc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H35N5O2/c1-20-30-25(16-26(31-20)28(2)8-11-32(3)12-9-28)27(34)33-13-14-35-19-21(18-33)15-22-5-4-6-23-17-29-10-7-24(22)23/h4-7,10,16-17,21H,8-9,11-15,18-19H2,1-3H3/t21-/m0/s1
InChIKeyLCIUPIUSJKNAHP-NRFANRHFSA-N
MW473.62 g/mol
LogP3.65
Rot. Bonds4

About [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone

[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124976027) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124976027
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc34)C2)cc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H35N5O2/c1-20-30-25(16-26(31-20)28(2)8-11-32(3)12-9-28)27(34)33-13-14-35-19-21(18-33)15-22-5-4-6-23-17-29-10-7-24(22)23/h4-7,10,16-17,21H,8-9,11-15,18-19H2,1-3H3/t21-/m0/s1
InChIKeyLCIUPIUSJKNAHP-NRFANRHFSA-N
XLogP3.65
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124976027) is [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc34)C2)cc(C2(C)CCN(C)CC2)n1.
What is the InChIKey of [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is LCIUPIUSJKNAHP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20-30-25(16-26(31-20)28(2)8-11-32(3)12-9-28)27(34)33-13-14-35-19-21(18-33)15-22-5-4-6-23-17-29-10-7-24(22)23/h4-7,10,16-17,21H,8-9,11-15,18-19H2,1-3H3/t21-/m0/s1.
What are the key properties of [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 473.62 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124976027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).