N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide

C26H27N3O5 — CID 11826672

IUPACN-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide
SMILESCC1=CC(CC(=O)N(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)Cc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C26H27N3O5/c1-15-11-19(24(32)27-23(15)31)13-20(30)28(14-16-5-3-2-4-6-16)9-10-29-25(33)21-17-7-8-18(12-17)22(21)26(29)34/h2-8,11,17-19,21-22H,9-10,12-14H2,1H3,(H,27,31,32)/t17-,18+,19?,21+,22-
InChIKeyLTXKQQLJZBHDDM-XKQWQMIMSA-N
MW461.52 g/mol
LogP1.43
Rot. Bonds7

About N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide

N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide (PubChem CID 11826672) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide
PubChem CID11826672
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC NameN-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide
SMILESCC1=CC(CC(=O)N(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)Cc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C26H27N3O5/c1-15-11-19(24(32)27-23(15)31)13-20(30)28(14-16-5-3-2-4-6-16)9-10-29-25(33)21-17-7-8-18(12-17)22(21)26(29)34/h2-8,11,17-19,21-22H,9-10,12-14H2,1H3,(H,27,31,32)/t17-,18+,19?,21+,22-
InChIKeyLTXKQQLJZBHDDM-XKQWQMIMSA-N
XLogP1.43
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide?
The IUPAC name of N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide (CID 11826672) is N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide.
What is the SMILES notation for N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide?
The canonical SMILES for N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide is CC1=CC(CC(=O)N(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)Cc2ccccc2)C(=O)NC1=O.
What is the InChIKey of N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide?
The InChIKey is LTXKQQLJZBHDDM-XKQWQMIMSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-15-11-19(24(32)27-23(15)31)13-20(30)28(14-16-5-3-2-4-6-16)9-10-29-25(33)21-17-7-8-18(12-17)22(21)26(29)34/h2-8,11,17-19,21-22H,9-10,12-14H2,1H3,(H,27,31,32)/t17-,18+,19?,21+,22-.
What are the key properties of N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide?
N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide is sourced from PubChem (CID 11826672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).