[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H35N5O2 — CID 124952224

IUPAC[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)nc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H35N5O2/c1-20-16-24(31-27(30-20)28(2)9-12-32(3)13-10-28)26(34)33-14-15-35-19-21(18-33)17-23-7-4-6-22-8-5-11-29-25(22)23/h4-8,11,16,21H,9-10,12-15,17-19H2,1-3H3/t21-/m1/s1
InChIKeyDMXUBNNPDRZYJZ-OAQYLSRUSA-N
MW473.62 g/mol
LogP3.65
Rot. Bonds4

About [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124952224) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124952224
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)nc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H35N5O2/c1-20-16-24(31-27(30-20)28(2)9-12-32(3)13-10-28)26(34)33-14-15-35-19-21(18-33)17-23-7-4-6-22-8-5-11-29-25(22)23/h4-8,11,16,21H,9-10,12-15,17-19H2,1-3H3/t21-/m1/s1
InChIKeyDMXUBNNPDRZYJZ-OAQYLSRUSA-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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Related Compounds

[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6S)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124976027
[6-(1,4-dimethylpiperidin-4-yl)-2-methylpyrimidin-4-yl]-[(6R)-6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124976028
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
1-[4-methyl-4-[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95846906
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124968486
[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132767876
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
(1-methylpyrazol-3-yl)-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124972215
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124952224) is [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)nc(C2(C)CCN(C)CC2)n1.
What is the InChIKey of [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is DMXUBNNPDRZYJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20-16-24(31-27(30-20)28(2)9-12-32(3)13-10-28)26(34)33-14-15-35-19-21(18-33)17-23-7-4-6-22-8-5-11-29-25(22)23/h4-8,11,16,21H,9-10,12-15,17-19H2,1-3H3/t21-/m1/s1.
What are the key properties of [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-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 [2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124952224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).