N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C24H33N3O4 — CID 59535534

IUPACN-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cc2cccc3c2n1CCC3)NOC1CCCCO1
InChIInChI=1S/C24H33N3O4/c28-21(26-31-22-13-4-6-16-30-22)12-3-1-2-5-14-25-24(29)20-17-19-10-7-9-18-11-8-15-27(20)23(18)19/h7,9-10,17,22H,1-6,8,11-16H2,(H,25,29)(H,26,28)
InChIKeyHZXSQCVQBBEERD-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.84
Rot. Bonds10

About N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 59535534) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID59535534
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC NameN-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cc2cccc3c2n1CCC3)NOC1CCCCO1
InChIInChI=1S/C24H33N3O4/c28-21(26-31-22-13-4-6-16-30-22)12-3-1-2-5-14-25-24(29)20-17-19-10-7-9-18-11-8-15-27(20)23(18)19/h7,9-10,17,22H,1-6,8,11-16H2,(H,25,29)(H,26,28)
InChIKeyHZXSQCVQBBEERD-UHFFFAOYSA-N
XLogP3.84
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
CID 59535511
N-[3-[[(2R)-oxan-2-yl]oxyamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 95285310
6-[2-naphthalen-1-ylethyl(2-pyrrolidin-1-ylethyl)amino]-N-(oxan-2-yloxy)hexanamide
CID 142707525
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-N'-(oxan-2-yloxy)octanediamide
CID 164771797
N-(oxan-2-yloxy)hexanamide
CID 142707517
N-(2,6-difluorophenyl)-N'-(oxan-2-yloxy)butanediamide
CID 126840011
(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225864
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
6-[2-naphthalen-1-ylethyl(4-phenylbutanoyl)amino]-N-(oxan-2-yloxy)hexanamide
CID 142707440
N-(oxan-2-yloxy)hex-5-ynamide
CID 163203741
(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
CID 87226126

Frequently Asked Questions

What is the IUPAC name of N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 59535534) is N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is O=C(CCCCCCNC(=O)c1cc2cccc3c2n1CCC3)NOC1CCCCO1.
What is the InChIKey of N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is HZXSQCVQBBEERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c28-21(26-31-22-13-4-6-16-30-22)12-3-1-2-5-14-25-24(29)20-17-19-10-7-9-18-11-8-15-27(20)23(18)19/h7,9-10,17,22H,1-6,8,11-16H2,(H,25,29)(H,26,28).
What are the key properties of N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 59535534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).