1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one

C25H32N2O2 — CID 141069011

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
SMILESCOc1ccccc1CNCCCCCC(=O)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C25H32N2O2/c1-29-24-11-5-4-8-21(24)18-26-13-6-2-3-10-23(28)22-16-19-9-7-14-27-15-12-20(17-22)25(19)27/h4-5,8,11,16-17,26H,2-3,6-7,9-10,12-15,18H2,1H3
InChIKeySYWNMOUGQSYYQM-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.54
Rot. Bonds10

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one

1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one (PubChem CID 141069011) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
PubChem CID141069011
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
SMILESCOc1ccccc1CNCCCCCC(=O)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C25H32N2O2/c1-29-24-11-5-4-8-21(24)18-26-13-6-2-3-10-23(28)22-16-19-9-7-14-27-15-12-20(17-22)25(19)27/h4-5,8,11,16-17,26H,2-3,6-7,9-10,12-15,18H2,1H3
InChIKeySYWNMOUGQSYYQM-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one (CID 141069011) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one is COc1ccccc1CNCCCCCC(=O)c1cc2c3c(c1)CCN3CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one?
The InChIKey is SYWNMOUGQSYYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-29-24-11-5-4-8-21(24)18-26-13-6-2-3-10-23(28)22-16-19-9-7-14-27-15-12-20(17-22)25(19)27/h4-5,8,11,16-17,26H,2-3,6-7,9-10,12-15,18H2,1H3.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one?
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one has a molecular weight of 392.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one is sourced from PubChem (CID 141069011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).