4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C29H36N2O3 — CID 51050654

IUPAC4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34
InChIInChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2
InChIKeyAHHJEWZLXMNTAE-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.26
Rot. Bonds6

About 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 51050654) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID51050654
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1C(OCc2ccccc2)C(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34
InChIInChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2
InChIKeyAHHJEWZLXMNTAE-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one with MolForge

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Related Compounds

(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 53324125
(1R,2R,9S,17S)-4-phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 53325433
[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
CID 53317561
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride
CID 53317562
13-Benzyloxymatrine
CID 51050649
13-Formyloxymatrine
CID 51050650
14-Hydroxy-13-benzoyloxymatrine Hydrochloride
CID 51050756
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
CID 53317563
[5-(3-Cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate
CID 54588959
(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 10838152
5-Phenylmethoxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 54588954
(6-Oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate
CID 54588956

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 51050654) is 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1C(OCc2ccccc2)C(OCc2ccccc2)CC2C3CCCN4CCCC(CN12)C34.
What is the InChIKey of 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is AHHJEWZLXMNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c32-29-28(34-20-22-11-5-2-6-12-22)26(33-19-21-9-3-1-4-10-21)17-25-24-14-8-16-30-15-7-13-23(27(24)30)18-31(25)29/h1-6,9-12,23-28H,7-8,13-20H2.
What are the key properties of 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 460.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 51050654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).