(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate

C30H29NO4 — CID 170674316

IUPAC(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate
SMILESO=C(OC1CC2C(C1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO4/c32-29(21-12-6-2-7-13-21)34-26-18-23-24-16-17-25(31(24)19-20-10-4-1-5-11-20)27(23)28(26)35-30(33)22-14-8-3-9-15-22/h1-15,23-28H,16-19H2
InChIKeyBAPAJBNJXWFOBH-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.12
Rot. Bonds6

About (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate

(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate (PubChem CID 170674316) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate
PubChem CID170674316
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate
SMILESO=C(OC1CC2C(C1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO4/c32-29(21-12-6-2-7-13-21)34-26-18-23-24-16-17-25(31(24)19-20-10-4-1-5-11-20)27(23)28(26)35-30(33)22-14-8-3-9-15-22/h1-15,23-28H,16-19H2
InChIKeyBAPAJBNJXWFOBH-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
[(1R,6R,8S)-6-hydroxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] benzoate
CID 10825295
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate
CID 6975073
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride
CID 24845887
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate?
The IUPAC name of (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate (CID 170674316) is (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate.
What is the SMILES notation for (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate?
The canonical SMILES for (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate is O=C(OC1CC2C(C1OC(=O)c1ccccc1)C1CCC2N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate?
The InChIKey is BAPAJBNJXWFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c32-29(21-12-6-2-7-13-21)34-26-18-23-24-16-17-25(31(24)19-20-10-4-1-5-11-20)27(23)28(26)35-30(33)22-14-8-3-9-15-22/h1-15,23-28H,16-19H2.
What are the key properties of (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate?
(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate has a molecular weight of 467.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate is sourced from PubChem (CID 170674316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).