ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene

C25H41NO5 — CID 145491453

IUPACethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene
SMILESC=CC.CC.CC(C)=O.CCC/C=C\CN1C(=O)C2C3CC(OC(C)=O)C(C3)C2C1=O
InChIInChI=1S/C17H23NO4.C3H6O.C3H6.C2H6/c1-3-4-5-6-7-18-16(20)14-11-8-12(15(14)17(18)21)13(9-11)22-10(2)19;1-3(2)4;1-3-2;1-2/h5-6,11-15H,3-4,7-9H2,1-2H3;1-2H3;3H,1H2,2H3;1-2H3/b6-5-;;;
InChIKeyIZCKOCQIJQHLJM-WTUPQPTJSA-N
MW435.61 g/mol
LogP4.73
Rot. Bonds5

About ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene

ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene (PubChem CID 145491453) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene.

Molecular Properties

Compound Nameethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene
PubChem CID145491453
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Nameethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene
SMILESC=CC.CC.CC(C)=O.CCC/C=C\CN1C(=O)C2C3CC(OC(C)=O)C(C3)C2C1=O
InChIInChI=1S/C17H23NO4.C3H6O.C3H6.C2H6/c1-3-4-5-6-7-18-16(20)14-11-8-12(15(14)17(18)21)13(9-11)22-10(2)19;1-3(2)4;1-3-2;1-2/h5-6,11-15H,3-4,7-9H2,1-2H3;1-2H3;3H,1H2,2H3;1-2H3/b6-5-;;;
InChIKeyIZCKOCQIJQHLJM-WTUPQPTJSA-N
XLogP4.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene?
The IUPAC name of ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene (CID 145491453) is ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene.
What is the SMILES notation for ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene?
The canonical SMILES for ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene is C=CC.CC.CC(C)=O.CCC/C=C\CN1C(=O)C2C3CC(OC(C)=O)C(C3)C2C1=O.
What is the InChIKey of ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene?
The InChIKey is IZCKOCQIJQHLJM-WTUPQPTJSA-N. The full InChI is InChI=1S/C17H23NO4.C3H6O.C3H6.C2H6/c1-3-4-5-6-7-18-16(20)14-11-8-12(15(14)17(18)21)13(9-11)22-10(2)19;1-3(2)4;1-3-2;1-2/h5-6,11-15H,3-4,7-9H2,1-2H3;1-2H3;3H,1H2,2H3;1-2H3/b6-5-;;;.
What are the key properties of ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene?
ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene has a molecular weight of 435.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(Z)-hex-2-enyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate;propan-2-one;prop-1-ene is sourced from PubChem (CID 145491453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).