(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one

C18H28N2O — CID 143331335

IUPAC(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one
SMILESCCCN(CCC)CC/C1=C2\CC(=O)NC2C=C/C=C\C1
InChIInChI=1S/C18H28N2O/c1-3-11-20(12-4-2)13-10-15-8-6-5-7-9-17-16(15)14-18(21)19-17/h5-7,9,17H,3-4,8,10-14H2,1-2H3,(H,19,21)/b6-5-,9-7?,16-15+
InChIKeyOIBJEQPVOPLUDQ-ZTSCTQEVSA-N
MW288.44 g/mol
LogP3.20
Rot. Bonds7

About (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one

(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one (PubChem CID 143331335) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one
PubChem CID143331335
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one
SMILESCCCN(CCC)CC/C1=C2\CC(=O)NC2C=C/C=C\C1
InChIInChI=1S/C18H28N2O/c1-3-11-20(12-4-2)13-10-15-8-6-5-7-9-17-16(15)14-18(21)19-17/h5-7,9,17H,3-4,8,10-14H2,1-2H3,(H,19,21)/b6-5-,9-7?,16-15+
InChIKeyOIBJEQPVOPLUDQ-ZTSCTQEVSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one?
The IUPAC name of (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one (CID 143331335) is (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one.
What is the SMILES notation for (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one?
The canonical SMILES for (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one is CCCN(CCC)CC/C1=C2\CC(=O)NC2C=C/C=C\C1.
What is the InChIKey of (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one?
The InChIKey is OIBJEQPVOPLUDQ-ZTSCTQEVSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-11-20(12-4-2)13-10-15-8-6-5-7-9-17-16(15)14-18(21)19-17/h5-7,9,17H,3-4,8,10-14H2,1-2H3,(H,19,21)/b6-5-,9-7?,16-15+.
What are the key properties of (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one?
(3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one has a molecular weight of 288.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6Z)-4-[2-(dipropylamino)ethyl]-1,3,5,9a-tetrahydrocycloocta[b]pyrrol-2-one is sourced from PubChem (CID 143331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).