N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

C24H27N3O3 — CID 59535508

IUPACN-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C24H27N3O3/c28-22(26-30-17-18-8-2-1-3-9-18)13-4-5-14-25-24(29)21-16-27-15-7-11-19-10-6-12-20(21)23(19)27/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,25,29)(H,26,28)
InChIKeyVQYNWQJQRPSEBW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.74
Rot. Bonds9

About N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (PubChem CID 59535508) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
PubChem CID59535508
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(CCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C24H27N3O3/c28-22(26-30-17-18-8-2-1-3-9-18)13-4-5-14-25-24(29)21-16-27-15-7-11-19-10-6-12-20(21)23(19)27/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,25,29)(H,26,28)
InChIKeyVQYNWQJQRPSEBW-UHFFFAOYSA-N
XLogP3.74
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.74
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-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The IUPAC name of N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (CID 59535508) is N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.
What is the SMILES notation for N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The canonical SMILES for N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is O=C(CCCCNC(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
What is the InChIKey of N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The InChIKey is VQYNWQJQRPSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-22(26-30-17-18-8-2-1-3-9-18)13-4-5-14-25-24(29)21-16-27-15-7-11-19-10-6-12-20(21)23(19)27/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,25,29)(H,26,28).
What are the key properties of N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-5-(phenylmethoxyamino)pentyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is sourced from PubChem (CID 59535508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).