6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline

C16H21N3S — CID 152929403

IUPAC6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline
SMILESCC[C@@H]1CNCCCN1Sc1ccc2cnccc2c1
InChIInChI=1S/C16H21N3S/c1-2-15-12-17-7-3-9-19(15)20-16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3/t15-/m1/s1
InChIKeyUKQXCSOKZRPLLD-OAHLLOKOSA-N
MW287.43 g/mol
LogP3.32
Rot. Bonds3

About 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline

6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline (PubChem CID 152929403) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline.

Molecular Properties

Compound Name6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline
PubChem CID152929403
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline
SMILESCC[C@@H]1CNCCCN1Sc1ccc2cnccc2c1
InChIInChI=1S/C16H21N3S/c1-2-15-12-17-7-3-9-19(15)20-16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3/t15-/m1/s1
InChIKeyUKQXCSOKZRPLLD-OAHLLOKOSA-N
XLogP3.32
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline?
The IUPAC name of 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline (CID 152929403) is 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline.
What is the SMILES notation for 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline?
The canonical SMILES for 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline is CC[C@@H]1CNCCCN1Sc1ccc2cnccc2c1.
What is the InChIKey of 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline?
The InChIKey is UKQXCSOKZRPLLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-15-12-17-7-3-9-19(15)20-16-5-4-14-11-18-8-6-13(14)10-16/h4-6,8,10-11,15,17H,2-3,7,9,12H2,1H3/t15-/m1/s1.
What are the key properties of 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline?
6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline has a molecular weight of 287.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-ethyl-1,4-diazepan-1-yl]sulfanyl]isoquinoline is sourced from PubChem (CID 152929403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).