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

C18H22N2O3 — CID 98342637

IUPACN-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide
SMILESO=C(NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C1=CCCC1
InChIInChI=1S/C18H22N2O3/c21-16(11-4-1-2-5-11)19-8-3-9-20-17(22)14-12-6-7-13(10-12)15(14)18(20)23/h4,6-7,12-15H,1-3,5,8-10H2,(H,19,21)/t12-,13-,14-,15-/m0/s1
InChIKeyCWXIHODNLDYTJP-AJNGGQMLSA-N
MW314.39 g/mol
LogP1.41
Rot. Bonds5

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

N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide (PubChem CID 98342637) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide
PubChem CID98342637
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide
SMILESO=C(NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C1=CCCC1
InChIInChI=1S/C18H22N2O3/c21-16(11-4-1-2-5-11)19-8-3-9-20-17(22)14-12-6-7-13(10-12)15(14)18(20)23/h4,6-7,12-15H,1-3,5,8-10H2,(H,19,21)/t12-,13-,14-,15-/m0/s1
InChIKeyCWXIHODNLDYTJP-AJNGGQMLSA-N
XLogP1.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.41
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 N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide with MolForge

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Related Compounds

(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,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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]-5-methylthiophene-2-carboxamide
CID 98221427
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide?
The IUPAC name of N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide (CID 98342637) is N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide.
What is the SMILES notation for N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide?
The canonical SMILES for N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide is O=C(NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C1=CCCC1.
What is the InChIKey of N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide?
The InChIKey is CWXIHODNLDYTJP-AJNGGQMLSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-16(11-4-1-2-5-11)19-8-3-9-20-17(22)14-12-6-7-13(10-12)15(14)18(20)23/h4,6-7,12-15H,1-3,5,8-10H2,(H,19,21)/t12-,13-,14-,15-/m0/s1.
What are the key properties of N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide?
N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]cyclopentene-1-carboxamide is sourced from PubChem (CID 98342637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).