N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

C27H25N3O3 — CID 59535512

IUPACN-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(NOCc1ccccc1)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1
InChIInChI=1S/C27H25N3O3/c31-26(29-33-18-20-6-2-1-3-7-20)22-13-11-19(12-14-22)16-28-27(32)24-17-30-15-5-9-21-8-4-10-23(24)25(21)30/h1-4,6-8,10-14,17H,5,9,15-16,18H2,(H,28,32)(H,29,31)
InChIKeyHCHJXVRTIUBNCF-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.38
Rot. Bonds7

About N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (PubChem CID 59535512) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
PubChem CID59535512
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
SMILESO=C(NOCc1ccccc1)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1
InChIInChI=1S/C27H25N3O3/c31-26(29-33-18-20-6-2-1-3-7-20)22-13-11-19(12-14-22)16-28-27(32)24-17-30-15-5-9-21-8-4-10-23(24)25(21)30/h1-4,6-8,10-14,17H,5,9,15-16,18H2,(H,28,32)(H,29,31)
InChIKeyHCHJXVRTIUBNCF-UHFFFAOYSA-N
XLogP4.38
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The IUPAC name of N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (CID 59535512) is N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.
What is the SMILES notation for N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The canonical SMILES for N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is O=C(NOCc1ccccc1)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.
What is the InChIKey of N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
The InChIKey is HCHJXVRTIUBNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-26(29-33-18-20-6-2-1-3-7-20)22-13-11-19(12-14-22)16-28-27(32)24-17-30-15-5-9-21-8-4-10-23(24)25(21)30/h1-4,6-8,10-14,17H,5,9,15-16,18H2,(H,28,32)(H,29,31).
What are the key properties of N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?
N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is sourced from PubChem (CID 59535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).