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

C20H30N2O3 — CID 98175978

IUPACN,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
SMILESCCCCN(CCCC)C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-3-5-10-21(11-6-4-2)16(23)9-12-22-19(24)17-14-7-8-15(13-14)18(17)20(22)25/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3/t14-,15-,17+,18+/m0/s1
InChIKeySONXDOQPWHESAP-CWLKWCNXSA-N
MW346.47 g/mol
LogP2.61
Rot. Bonds9

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

N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide (PubChem CID 98175978) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide.

Molecular Properties

Compound NameN,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
PubChem CID98175978
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
SMILESCCCCN(CCCC)C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-3-5-10-21(11-6-4-2)16(23)9-12-22-19(24)17-14-7-8-15(13-14)18(17)20(22)25/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3/t14-,15-,17+,18+/m0/s1
InChIKeySONXDOQPWHESAP-CWLKWCNXSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.61
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 N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide?
The IUPAC name of N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide (CID 98175978) is N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide.
What is the SMILES notation for N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide?
The canonical SMILES for N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide is CCCCN(CCCC)C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide?
The InChIKey is SONXDOQPWHESAP-CWLKWCNXSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-5-10-21(11-6-4-2)16(23)9-12-22-19(24)17-14-7-8-15(13-14)18(17)20(22)25/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide?
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide has a molecular weight of 346.47 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide is sourced from PubChem (CID 98175978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).