N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

C27H33N3O3 — CID 59535542

IUPACN-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C27H33N3O3/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31)
InChIKeyITJPFHFOZWXTGF-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.91
Rot. Bonds12

About N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (PubChem CID 59535542) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
PubChem CID59535542
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C27H33N3O3/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31)
InChIKeyITJPFHFOZWXTGF-UHFFFAOYSA-N
XLogP4.91
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The IUPAC name of N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (CID 59535542) is N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.
What is the SMILES notation for N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The canonical SMILES for N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is O=C(CCCCCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
What is the InChIKey of N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The InChIKey is ITJPFHFOZWXTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-25(29-33-20-21-11-5-4-6-12-21)16-7-2-1-3-8-17-28-27(32)24-19-30-18-10-14-22-13-9-15-23(24)26(22)30/h4-6,9,11-13,15,19H,1-3,7-8,10,14,16-18,20H2,(H,28,32)(H,29,31).
What are the key properties of N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is sourced from PubChem (CID 59535542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).