10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one

C23H31NO — CID 123165547

IUPAC10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)CCCCCN2C1=O
InChIInChI=1S/C23H31NO/c1-4-14-23(15-5-2)17-21-20(19-12-9-8-11-18(19)3)13-7-6-10-16-24(21)22(23)25/h4-5,8-9,11-12,20-21H,1-2,6-7,10,13-17H2,3H3
InChIKeyLKPSSKKYJVMTEF-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.39
Rot. Bonds5

About 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one

10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one (PubChem CID 123165547) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one.

Molecular Properties

Compound Name10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one
PubChem CID123165547
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)CCCCCN2C1=O
InChIInChI=1S/C23H31NO/c1-4-14-23(15-5-2)17-21-20(19-12-9-8-11-18(19)3)13-7-6-10-16-24(21)22(23)25/h4-5,8-9,11-12,20-21H,1-2,6-7,10,13-17H2,3H3
InChIKeyLKPSSKKYJVMTEF-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one?
The IUPAC name of 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one (CID 123165547) is 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one.
What is the SMILES notation for 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one?
The canonical SMILES for 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one is C=CCC1(CC=C)CC2C(c3ccccc3C)CCCCCN2C1=O.
What is the InChIKey of 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one?
The InChIKey is LKPSSKKYJVMTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-4-14-23(15-5-2)17-21-20(19-12-9-8-11-18(19)3)13-7-6-10-16-24(21)22(23)25/h4-5,8-9,11-12,20-21H,1-2,6-7,10,13-17H2,3H3.
What are the key properties of 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one?
10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one has a molecular weight of 337.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methylphenyl)-2,2-bis(prop-2-enyl)-1,5,6,7,8,9,10,10a-octahydropyrrolo[1,2-a]azocin-3-one is sourced from PubChem (CID 123165547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).