(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen

C20H23N5 — CID 144988295

IUPAC(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen
SMILES[H][H].c1ccc(CN2C[C@@H]3[C@@H](C2)NCc2c(-c4ccccc4)nnn23)cc1
InChIInChI=1S/C20H21N5.H2/c1-3-7-15(8-4-1)12-24-13-17-19(14-24)25-18(11-21-17)20(22-23-25)16-9-5-2-6-10-16;/h1-10,17,19,21H,11-14H2;1H/t17-,19-;/m1./s1
InChIKeyBDMUMXOHJXVMKZ-POCMBTLOSA-N
MW333.44 g/mol
LogP2.72
Rot. Bonds3

About (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen

(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen (PubChem CID 144988295) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen.

Molecular Properties

Compound Name(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen
PubChem CID144988295
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen
SMILES[H][H].c1ccc(CN2C[C@@H]3[C@@H](C2)NCc2c(-c4ccccc4)nnn23)cc1
InChIInChI=1S/C20H21N5.H2/c1-3-7-15(8-4-1)12-24-13-17-19(14-24)25-18(11-21-17)20(22-23-25)16-9-5-2-6-10-16;/h1-10,17,19,21H,11-14H2;1H/t17-,19-;/m1./s1
InChIKeyBDMUMXOHJXVMKZ-POCMBTLOSA-N
XLogP2.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 159018813
1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
CID 135309461
(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 147976377
(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
CID 118640385
(4aS,7aS)-6-benzyl-4-methyl-2,3,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyrazine
CID 124675823
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297180
2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
CID 144988343
(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 124567807
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen?
The IUPAC name of (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen (CID 144988295) is (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen.
What is the SMILES notation for (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen?
The canonical SMILES for (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen is [H][H].c1ccc(CN2C[C@@H]3[C@@H](C2)NCc2c(-c4ccccc4)nnn23)cc1.
What is the InChIKey of (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen?
The InChIKey is BDMUMXOHJXVMKZ-POCMBTLOSA-N. The full InChI is InChI=1S/C20H21N5.H2/c1-3-7-15(8-4-1)12-24-13-17-19(14-24)25-18(11-21-17)20(22-23-25)16-9-5-2-6-10-16;/h1-10,17,19,21H,11-14H2;1H/t17-,19-;/m1./s1.
What are the key properties of (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen?
(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen has a molecular weight of 333.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen is sourced from PubChem (CID 144988295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).