6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide

C26H29N3O4 — CID 59535499

IUPAC6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C26H29N3O4/c30-23(28-33-18-19-9-3-1-4-10-19)14-5-2-6-15-27-26(32)25(31)22-17-29-16-8-12-20-11-7-13-21(22)24(20)29/h1,3-4,7,9-11,13,17H,2,5-6,8,12,14-16,18H2,(H,27,32)(H,28,30)
InChIKeyOYKSVDWIRMVTJS-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.69
Rot. Bonds11

About 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide

6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide (PubChem CID 59535499) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide
PubChem CID59535499
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C26H29N3O4/c30-23(28-33-18-19-9-3-1-4-10-19)14-5-2-6-15-27-26(32)25(31)22-17-29-16-8-12-20-11-7-13-21(22)24(20)29/h1,3-4,7,9-11,13,17H,2,5-6,8,12,14-16,18H2,(H,27,32)(H,28,30)
InChIKeyOYKSVDWIRMVTJS-UHFFFAOYSA-N
XLogP3.69
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide (CID 59535499) is 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide is O=C(CCCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
What is the InChIKey of 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide?
The InChIKey is OYKSVDWIRMVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-23(28-33-18-19-9-3-1-4-10-19)14-5-2-6-15-27-26(32)25(31)22-17-29-16-8-12-20-11-7-13-21(22)24(20)29/h1,3-4,7,9-11,13,17H,2,5-6,8,12,14-16,18H2,(H,27,32)(H,28,30).
What are the key properties of 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide?
6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide has a molecular weight of 447.54 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 59535499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).