(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate

C31H29NO4 — CID 170673951

IUPAC(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3C4CCC(C4)C3C1N2c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(19-10-4-1-5-11-19)35-28-26-24-21-16-17-22(18-21)25(24)27(32(26)23-14-8-3-9-15-23)29(28)36-31(34)20-12-6-2-7-13-20/h1-15,21-22,24-29H,16-18H2
InChIKeyTYRAMBWNZJEGDG-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.37
Rot. Bonds5

About (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate

(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate (PubChem CID 170673951) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate.

Molecular Properties

Compound Name(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
PubChem CID170673951
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)C2C3C4CCC(C4)C3C1N2c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(19-10-4-1-5-11-19)35-28-26-24-21-16-17-22(18-21)25(24)27(32(26)23-14-8-3-9-15-23)29(28)36-31(34)20-12-6-2-7-13-20/h1-15,21-22,24-29H,16-18H2
InChIKeyTYRAMBWNZJEGDG-UHFFFAOYSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate with MolForge

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Related Compounds

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170674052
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
CID 174205170
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The IUPAC name of (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate (CID 170673951) is (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate.
What is the SMILES notation for (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The canonical SMILES for (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate is O=C(OC1C(OC(=O)c2ccccc2)C2C3C4CCC(C4)C3C1N2c1ccccc1)c1ccccc1.
What is the InChIKey of (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The InChIKey is TYRAMBWNZJEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c33-30(19-10-4-1-5-11-19)35-28-26-24-21-16-17-22(18-21)25(24)27(32(26)23-14-8-3-9-15-23)29(28)36-31(34)20-12-6-2-7-13-20/h1-15,21-22,24-29H,16-18H2.
What are the key properties of (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
(10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate has a molecular weight of 479.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyloxy-11-phenyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate is sourced from PubChem (CID 170673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).