1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one

C18H30N4O3S — CID 129334031

IUPAC1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)CCCS(C)(=O)=O)CC2)cn1
InChIInChI=1S/C18H30N4O3S/c1-21(2)17-9-8-16(14-19-17)20-15-6-4-11-22(12-10-15)18(23)7-5-13-26(3,24)25/h8-9,14-15,20H,4-7,10-13H2,1-3H3/t15-/m1/s1
InChIKeyGNFZDDMLPMRTKY-OAHLLOKOSA-N
MW382.53 g/mol
LogP1.77
Rot. Bonds7

About 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one

1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 129334031) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID129334031
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)CCCS(C)(=O)=O)CC2)cn1
InChIInChI=1S/C18H30N4O3S/c1-21(2)17-9-8-16(14-19-17)20-15-6-4-11-22(12-10-15)18(23)7-5-13-26(3,24)25/h8-9,14-15,20H,4-7,10-13H2,1-3H3/t15-/m1/s1
InChIKeyGNFZDDMLPMRTKY-OAHLLOKOSA-N
XLogP1.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one (CID 129334031) is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one is CN(C)c1ccc(N[C@@H]2CCCN(C(=O)CCCS(C)(=O)=O)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is GNFZDDMLPMRTKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-21(2)17-9-8-16(14-19-17)20-15-6-4-11-22(12-10-15)18(23)7-5-13-26(3,24)25/h8-9,14-15,20H,4-7,10-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one?
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 382.53 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 129334031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).