4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride

C21H29Cl2N5O3 — CID 171712671

IUPAC4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C21H27N5O3.2ClH/c1-15-13-17(16-5-2-6-22-14-16)29-20(28)18(15)19(27)25-9-4-10-26(12-11-25)21-23-7-3-8-24-21;;/h3,7-8,13,16,22H,2,4-6,9-12,14H2,1H3;2*1H
InChIKeyXLMXGIIJFLBLSO-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.40
Rot. Bonds3

About 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride

4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride (PubChem CID 171712671) has the molecular formula C21H29Cl2N5O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
PubChem CID171712671
Molecular FormulaC21H29Cl2N5O3
Molecular Weight470.40 g/mol
Exact Mass469.16
IUPAC Name4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C21H27N5O3.2ClH/c1-15-13-17(16-5-2-6-22-14-16)29-20(28)18(15)19(27)25-9-4-10-26(12-11-25)21-23-7-3-8-24-21;;/h3,7-8,13,16,22H,2,4-6,9-12,14H2,1H3;2*1H
InChIKeyXLMXGIIJFLBLSO-UHFFFAOYSA-N
XLogP2.40
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride with MolForge

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Related Compounds

4-methyl-6-piperidin-3-yl-3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyran-2-one
CID 170504274
4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-piperidin-3-ylpyran-2-one
CID 170510204
4-methyl-3-(1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-6-piperidin-3-ylpyran-2-one
CID 170503401
3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one
CID 170505244
methyl 2-[4-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-2-oxopiperazin-1-yl]acetate;hydrochloride
CID 171707509
methyl 5-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydrochloride
CID 171711026
4-methyl-9-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 170507431
methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 170511437
4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride
CID 172911350
3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
CID 170508839
6-cyclobutyl-4-methyl-3-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyran-2-one
CID 170507219
6-cyclobutyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-methylpyran-2-one
CID 170509556

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride?
The IUPAC name of 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride (CID 171712671) is 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride.
What is the SMILES notation for 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride?
The canonical SMILES for 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride is Cc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CCCN(c2ncccn2)CC1.Cl.Cl.
What is the InChIKey of 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride?
The InChIKey is XLMXGIIJFLBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.2ClH/c1-15-13-17(16-5-2-6-22-14-16)29-20(28)18(15)19(27)25-9-4-10-26(12-11-25)21-23-7-3-8-24-21;;/h3,7-8,13,16,22H,2,4-6,9-12,14H2,1H3;2*1H.
What are the key properties of 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride?
4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride has a molecular weight of 470.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride is sourced from PubChem (CID 171712671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).