N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide

C18H21N3O3 — CID 98756402

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2cccnc2C1=O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21N3O3/c1-10(14-8-11-4-5-12(14)7-11)20-15(22)9-21-17(23)13-3-2-6-19-16(13)18(21)24/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1
InChIKeyAIICXLXQGQBHJL-UHXUPSOCSA-N
MW327.38 g/mol
LogP1.62
Rot. Bonds4

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide (PubChem CID 98756402) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
PubChem CID98756402
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
SMILESC[C@@H](NC(=O)CN1C(=O)c2cccnc2C1=O)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21N3O3/c1-10(14-8-11-4-5-12(14)7-11)20-15(22)9-21-17(23)13-3-2-6-19-16(13)18(21)24/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1
InChIKeyAIICXLXQGQBHJL-UHXUPSOCSA-N
XLogP1.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 98431117
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323893
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 46696842
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799776
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 98078737
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 98161251
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 3975167
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 98296829
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide (CID 98756402) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide is C[C@@H](NC(=O)CN1C(=O)c2cccnc2C1=O)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
The InChIKey is AIICXLXQGQBHJL-UHXUPSOCSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-10(14-8-11-4-5-12(14)7-11)20-15(22)9-21-17(23)13-3-2-6-19-16(13)18(21)24/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide has a molecular weight of 327.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide is sourced from PubChem (CID 98756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).