[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate

C29H35NO4P2 — CID 174181863

IUPAC[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
SMILESCPC12CC(PC)(C(OC(=O)c3ccccc3)C1OC(=O)c1ccccc1)C1C2C2(C)CCC1(C)N2
InChIInChI=1S/C29H35NO4P2/c1-26-15-16-27(2,30-26)21-20(26)28(35-3)17-29(21,36-4)23(34-25(32)19-13-9-6-10-14-19)22(28)33-24(31)18-11-7-5-8-12-18/h5-14,20-23,30,35-36H,15-17H2,1-4H3
InChIKeyATMYJHPPAMHLPY-UHFFFAOYSA-N
MW523.55 g/mol
LogP5.10
Rot. Bonds6

About [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate

[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate (PubChem CID 174181863) has the molecular formula C29H35NO4P2 and a molecular weight of 523.55 g/mol. Its IUPAC name is [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate.

Molecular Properties

Compound Name[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
PubChem CID174181863
Molecular FormulaC29H35NO4P2
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC Name[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
SMILESCPC12CC(PC)(C(OC(=O)c3ccccc3)C1OC(=O)c1ccccc1)C1C2C2(C)CCC1(C)N2
InChIInChI=1S/C29H35NO4P2/c1-26-15-16-27(2,30-26)21-20(26)28(35-3)17-29(21,36-4)23(34-25(32)19-13-9-6-10-14-19)22(28)33-24(31)18-11-7-5-8-12-18/h5-14,20-23,30,35-36H,15-17H2,1-4H3
InChIKeyATMYJHPPAMHLPY-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(8R)-5-benzoyloxy-3,6-dimethyl-8-methylphosphanyl-1-phosphanyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] benzoate
CID 174181743
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
CID 170939204
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1R)-10-benzoyloxy-11-methylphosphanyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195607
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(1-methylcyclopropyl) benzoate
CID 14416714
(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
CID 174181867
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate?
The IUPAC name of [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate (CID 174181863) is [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate.
What is the SMILES notation for [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate?
The canonical SMILES for [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate is CPC12CC(PC)(C(OC(=O)c3ccccc3)C1OC(=O)c1ccccc1)C1C2C2(C)CCC1(C)N2.
What is the InChIKey of [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate?
The InChIKey is ATMYJHPPAMHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4P2/c1-26-15-16-27(2,30-26)21-20(26)28(35-3)17-29(21,36-4)23(34-25(32)19-13-9-6-10-14-19)22(28)33-24(31)18-11-7-5-8-12-18/h5-14,20-23,30,35-36H,15-17H2,1-4H3.
What are the key properties of [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate?
[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate has a molecular weight of 523.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate is sourced from PubChem (CID 174181863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).