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

C22H25N3O4 — CID 133110617

IUPAC(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1ccc(C)c(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)C3)C4C2=O)c1
InChIInChI=1S/C22H25N3O4/c1-13-3-4-14(2)15(9-13)10-25-12-22-6-5-16(29-22)18(19(22)21(25)28)20(27)24-8-7-23-17(26)11-24/h3-6,9,16,18-19H,7-8,10-12H2,1-2H3,(H,23,26)/t16-,18?,19?,22-/m1/s1
InChIKeyZNJDCRBCONETRC-PZNXAURZSA-N
MW395.46 g/mol
LogP0.54
Rot. Bonds3

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

(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133110617) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133110617
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1ccc(C)c(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)C3)C4C2=O)c1
InChIInChI=1S/C22H25N3O4/c1-13-3-4-14(2)15(9-13)10-25-12-22-6-5-16(29-22)18(19(22)21(25)28)20(27)24-8-7-23-17(26)11-24/h3-6,9,16,18-19H,7-8,10-12H2,1-2H3,(H,23,26)/t16-,18?,19?,22-/m1/s1
InChIKeyZNJDCRBCONETRC-PZNXAURZSA-N
XLogP0.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-3-[(3-methylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70745943
(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133137773
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133118728
(1S,7R)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133112426
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133113417
(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 99963665
(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133114641
(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133120628
(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70708301
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133110617) is (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-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 (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is Cc1ccc(C)c(CN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCNC(=O)C3)C4C2=O)c1.
What is the InChIKey of (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is ZNJDCRBCONETRC-PZNXAURZSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-3-4-14(2)15(9-13)10-25-12-22-6-5-16(29-22)18(19(22)21(25)28)20(27)24-8-7-23-17(26)11-24/h3-6,9,16,18-19H,7-8,10-12H2,1-2H3,(H,23,26)/t16-,18?,19?,22-/m1/s1.
What are the key properties of (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 395.46 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133110617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).