3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

C16H21N3O2 — CID 104896515

IUPAC3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21N3O2/c1-2-14-15(20)17-7-8-19(14)16(21)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13-14,18H,2,7-10H2,1H3,(H,17,20)/t13-,14?/m0/s1
InChIKeyMQASFTYFYKUDDU-LSLKUGRBSA-N
MW287.36 g/mol
LogP0.44
Rot. Bonds2

About 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one (PubChem CID 104896515) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
PubChem CID104896515
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21N3O2/c1-2-14-15(20)17-7-8-19(14)16(21)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13-14,18H,2,7-10H2,1H3,(H,17,20)/t13-,14?/m0/s1
InChIKeyMQASFTYFYKUDDU-LSLKUGRBSA-N
XLogP0.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one (CID 104896515) is 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one is CCC1C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The InChIKey is MQASFTYFYKUDDU-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-14-15(20)17-7-8-19(14)16(21)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13-14,18H,2,7-10H2,1H3,(H,17,20)/t13-,14?/m0/s1.
What are the key properties of 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one has a molecular weight of 287.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 104896515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).