(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C19H27N3O4 — CID 70712302

IUPAC(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCNC(=O)C2)C3C1=O
InChIInChI=1S/C19H27N3O4/c1-3-12(4-2)9-22-11-19-6-5-13(26-19)15(16(19)18(22)25)17(24)21-8-7-20-14(23)10-21/h5-6,12-13,15-16H,3-4,7-11H2,1-2H3,(H,20,23)/t13-,15?,16?,19-/m0/s1
InChIKeyOBFMYNXCPFIINW-FGAHCWIFSA-N
MW361.44 g/mol
LogP0.16
Rot. Bonds5

About (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 70712302) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID70712302
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCNC(=O)C2)C3C1=O
InChIInChI=1S/C19H27N3O4/c1-3-12(4-2)9-22-11-19-6-5-13(26-19)15(16(19)18(22)25)17(24)21-8-7-20-14(23)10-21/h5-6,12-13,15-16H,3-4,7-11H2,1-2H3,(H,20,23)/t13-,15?,16?,19-/m0/s1
InChIKeyOBFMYNXCPFIINW-FGAHCWIFSA-N
XLogP0.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 70712302) is (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCNC(=O)C2)C3C1=O.
What is the InChIKey of (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is OBFMYNXCPFIINW-FGAHCWIFSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-3-12(4-2)9-22-11-19-6-5-13(26-19)15(16(19)18(22)25)17(24)21-8-7-20-14(23)10-21/h5-6,12-13,15-16H,3-4,7-11H2,1-2H3,(H,20,23)/t13-,15?,16?,19-/m0/s1.
What are the key properties of (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 361.44 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-(2-ethylbutyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 70712302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).