(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

C24H29N3O4 — CID 133118728

IUPAC(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
SMILESCCN1CCN(C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)CC1=O
InChIInChI=1S/C24H29N3O4/c1-4-25-9-10-26(13-19(25)28)22(29)20-18-7-8-24(31-18)14-27(23(30)21(20)24)12-17-6-5-15(2)16(3)11-17/h5-8,11,18,20-21H,4,9-10,12-14H2,1-3H3/t18-,20?,21?,24-/m1/s1
InChIKeyWMFUTXKXYRAKIS-LBQDIGMFSA-N
MW423.51 g/mol
LogP1.28
Rot. Bonds4

About (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

(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 (PubChem CID 133118728) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133118728
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(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
SMILESCCN1CCN(C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)CC1=O
InChIInChI=1S/C24H29N3O4/c1-4-25-9-10-26(13-19(25)28)22(29)20-18-7-8-24(31-18)14-27(23(30)21(20)24)12-17-6-5-15(2)16(3)11-17/h5-8,11,18,20-21H,4,9-10,12-14H2,1-3H3/t18-,20?,21?,24-/m1/s1
InChIKeyWMFUTXKXYRAKIS-LBQDIGMFSA-N
XLogP1.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70777972
(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
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70714356
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(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-[(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
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133134342
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133110091
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133124230
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)CC1=O.
What is the InChIKey of (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?
The InChIKey is WMFUTXKXYRAKIS-LBQDIGMFSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-25-9-10-26(13-19(25)28)22(29)20-18-7-8-24(31-18)14-27(23(30)21(20)24)12-17-6-5-15(2)16(3)11-17/h5-8,11,18,20-21H,4,9-10,12-14H2,1-3H3/t18-,20?,21?,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.51 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133118728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).