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

C23H23N3O3 — CID 98305178

IUPAC(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc2ncccc2c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C23H23N3O3/c1-2-18(21(27)25-16-9-10-17-15(12-16)4-3-11-24-17)26-22(28)19-13-5-6-14(8-7-13)20(19)23(26)29/h3-6,9-14,18-20H,2,7-8H2,1H3,(H,25,27)/t13-,14-,18-,19-,20+/m0/s1
InChIKeyIFKVMBNUMNMBCY-TXGHUNKASA-N
MW389.46 g/mol
LogP3.15
Rot. Bonds4

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

(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide (PubChem CID 98305178) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide
PubChem CID98305178
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc2ncccc2c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C23H23N3O3/c1-2-18(21(27)25-16-9-10-17-15(12-16)4-3-11-24-17)26-22(28)19-13-5-6-14(8-7-13)20(19)23(26)29/h3-6,9-14,18-20H,2,7-8H2,1H3,(H,25,27)/t13-,14-,18-,19-,20+/m0/s1
InChIKeyIFKVMBNUMNMBCY-TXGHUNKASA-N
XLogP3.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide with MolForge

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Related Compounds

(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-6-ylpropanamide
CID 98123588
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
CID 53277010
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 98305227
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinoxalin-6-ylpropanamide
CID 98123597
2-amino-2-ethyl-N-quinolin-6-ylbutanamide
CID 79814610
2,3-dimethyl-4-oxo-4-(quinolin-6-ylamino)butanoic acid
CID 103498293
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
(2S)-2-amino-4-methyl-N-quinolin-6-ylpentanamide
CID 14310136
2-(cyclopropylmethylamino)-N-quinolin-6-ylacetamide
CID 62634785
2-amino-2-methyl-N-quinolin-6-ylbutanamide
CID 79811443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide?
The IUPAC name of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide (CID 98305178) is (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide.
What is the SMILES notation for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide?
The canonical SMILES for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide is CC[C@@H](C(=O)Nc1ccc2ncccc2c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide?
The InChIKey is IFKVMBNUMNMBCY-TXGHUNKASA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-18(21(27)25-16-9-10-17-15(12-16)4-3-11-24-17)26-22(28)19-13-5-6-14(8-7-13)20(19)23(26)29/h3-6,9-14,18-20H,2,7-8H2,1H3,(H,25,27)/t13-,14-,18-,19-,20+/m0/s1.
What are the key properties of (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide?
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide has a molecular weight of 389.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-quinolin-6-ylbutanamide is sourced from PubChem (CID 98305178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).