1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one

C70H133N9O10S — CID 160929115

IUPAC1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)C(=O)N1CCC1.CC(C)C(=O)N1CCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCCC1.CC(C)C(=O)N1CCS(=O)(=O)CC1.CCN1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C10H20N2O.C10H19NO.3C9H17NO.C8H15NO3S.C8H15NO.C7H13NO/c1-4-11-5-7-12(8-6-11)10(13)9(2)3;1-9(2)10(12)11-7-5-3-4-6-8-11;3*1-8(2)9(11)10-6-4-3-5-7-10;1-7(2)8(10)9-3-5-13(11,12)6-4-9;1-7(2)8(10)9-5-3-4-6-9;1-6(2)7(9)8-4-3-5-8/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeySTAJWRHACJKSIM-UHFFFAOYSA-N
MW1292.95 g/mol
LogP9.86
Rot. Bonds9

About 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one

1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 160929115) has the molecular formula C70H133N9O10S and a molecular weight of 1292.95 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID160929115
Molecular FormulaC70H133N9O10S
Molecular Weight1292.95 g/mol
Exact Mass1291.99
IUPAC Name1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)C(=O)N1CCC1.CC(C)C(=O)N1CCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCCC1.CC(C)C(=O)N1CCS(=O)(=O)CC1.CCN1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C10H20N2O.C10H19NO.3C9H17NO.C8H15NO3S.C8H15NO.C7H13NO/c1-4-11-5-7-12(8-6-11)10(13)9(2)3;1-9(2)10(12)11-7-5-3-4-6-8-11;3*1-8(2)9(11)10-6-4-3-5-7-10;1-7(2)8(10)9-3-5-13(11,12)6-4-9;1-7(2)8(10)9-5-3-4-6-9;1-6(2)7(9)8-4-3-5-8/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeySTAJWRHACJKSIM-UHFFFAOYSA-N
XLogP9.86
TPSA199.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.95
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 160929115) is 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(C)C(=O)N1CCC1.CC(C)C(=O)N1CCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCCCCC1.CC(C)C(=O)N1CCS(=O)(=O)CC1.CCN1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is STAJWRHACJKSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C10H19NO.3C9H17NO.C8H15NO3S.C8H15NO.C7H13NO/c1-4-11-5-7-12(8-6-11)10(13)9(2)3;1-9(2)10(12)11-7-5-3-4-6-8-11;3*1-8(2)9(11)10-6-4-3-5-7-10;1-7(2)8(10)9-3-5-13(11,12)6-4-9;1-7(2)8(10)9-5-3-4-6-9;1-6(2)7(9)8-4-3-5-8/h9H,4-8H2,1-3H3;9H,3-8H2,1-2H3;3*8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one?
1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 1292.95 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-methylpropan-1-one;1-(azetidin-1-yl)-2-methylpropan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one;tris(2-methyl-1-piperidin-1-ylpropan-1-one);2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 160929115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).