(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide

C22H30N2O3 — CID 8927616

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H30N2O3/c1-13(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)23-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-3,13-18H,4-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,17+,18+,22?/m0/s1
InChIKeyNNFRSZFBJJAHRB-UCOGDWOESA-N
MW370.49 g/mol
LogP2.66
Rot. Bonds4

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide (PubChem CID 8927616) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide
PubChem CID8927616
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide
SMILESC[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H30N2O3/c1-13(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)23-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-3,13-18H,4-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,17+,18+,22?/m0/s1
InChIKeyNNFRSZFBJJAHRB-UCOGDWOESA-N
XLogP2.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572103
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 92806286
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 18778138
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide (CID 8927616) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide is C[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide?
The InChIKey is NNFRSZFBJJAHRB-UCOGDWOESA-N. The full InChI is InChI=1S/C22H30N2O3/c1-13(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)23-12-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-3,13-18H,4-12H2,1H3,(H,23,25)/t13-,14?,15?,16?,17+,18+,22?/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide has a molecular weight of 370.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide is sourced from PubChem (CID 8927616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).