(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide

C19H28N2O3 — CID 98304373

IUPAC(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C19H28N2O3/c1-4-10-20(11-5-2)17(22)12(3)21-18(23)15-13-6-7-14(9-8-13)16(15)19(21)24/h6-7,12-16H,4-5,8-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1
InChIKeyJLTGQOGDBGOHRF-QXKUPLGCSA-N
MW332.44 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide

(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide (PubChem CID 98304373) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide
PubChem CID98304373
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C19H28N2O3/c1-4-10-20(11-5-2)17(22)12(3)21-18(23)15-13-6-7-14(9-8-13)16(15)19(21)24/h6-7,12-16H,4-5,8-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1
InChIKeyJLTGQOGDBGOHRF-QXKUPLGCSA-N
XLogP2.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.22
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,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide?
The IUPAC name of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide (CID 98304373) is (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide.
What is the SMILES notation for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide?
The canonical SMILES for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide is CCCN(CCC)C(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide?
The InChIKey is JLTGQOGDBGOHRF-QXKUPLGCSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-10-20(11-5-2)17(22)12(3)21-18(23)15-13-6-7-14(9-8-13)16(15)19(21)24/h6-7,12-16H,4-5,8-11H2,1-3H3/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide?
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide has a molecular weight of 332.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide is sourced from PubChem (CID 98304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).