(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide

C20H26N2O3 — CID 98221457

IUPAC(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H26N2O3/c23-18(15-9-11-2-3-12(15)8-11)21-6-1-7-22-19(24)16-13-4-5-14(10-13)17(16)20(22)25/h4-5,11-17H,1-3,6-10H2,(H,21,23)/t11-,12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyNBBYZTYTYPOTAO-LNTSPLOQSA-N
MW342.44 g/mol
LogP1.74
Rot. Bonds5

About (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98221457) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98221457
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H26N2O3/c23-18(15-9-11-2-3-12(15)8-11)21-6-1-7-22-19(24)16-13-4-5-14(10-13)17(16)20(22)25/h4-5,11-17H,1-3,6-10H2,(H,21,23)/t11-,12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyNBBYZTYTYPOTAO-LNTSPLOQSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,4S)-N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855758
(1R,2S,4S)-N-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855759
N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopent-3-ene-1-carboxamide
CID 98221424
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117
(1S,2R,4S)-N-(3-morpholin-4-ylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079828
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98221457) is (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NBBYZTYTYPOTAO-LNTSPLOQSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-18(15-9-11-2-3-12(15)8-11)21-6-1-7-22-19(24)16-13-4-5-14(10-13)17(16)20(22)25/h4-5,11-17H,1-3,6-10H2,(H,21,23)/t11-,12-,13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98221457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).