(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide

C24H30N2O3 — CID 98208662

IUPAC(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C24H30N2O3/c1-3-12-25(13-4-2)22(27)19(14-16-8-6-5-7-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h5-11,17-21H,3-4,12-15H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeyHFXCFOYUUPUODO-UQVNRYHBSA-N
MW394.52 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide

(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide (PubChem CID 98208662) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
PubChem CID98208662
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C24H30N2O3/c1-3-12-25(13-4-2)22(27)19(14-16-8-6-5-7-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h5-11,17-21H,3-4,12-15H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeyHFXCFOYUUPUODO-UQVNRYHBSA-N
XLogP3.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide?
The IUPAC name of (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide (CID 98208662) is (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide.
What is the SMILES notation for (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide?
The canonical SMILES for (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide is CCCN(CCC)C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide?
The InChIKey is HFXCFOYUUPUODO-UQVNRYHBSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-12-25(13-4-2)22(27)19(14-16-8-6-5-7-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h5-11,17-21H,3-4,12-15H2,1-2H3/t17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide?
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide has a molecular weight of 394.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide is sourced from PubChem (CID 98208662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).