(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

C21H23ClN4 — CID 159018813

IUPAC(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.c1ccc(CN2C[C@@H]3CCc4c(-c5ccccc5)nnn4[C@H]3C2)cc1
InChIInChI=1S/C21H22N4.ClH/c1-3-7-16(8-4-1)13-24-14-18-11-12-19-21(17-9-5-2-6-10-17)22-23-25(19)20(18)15-24;/h1-10,18,20H,11-15H2;1H/t18-,20-;/m0./s1
InChIKeyYOIIXPNIBCKGQF-MKSBGGEFSA-N
MW366.90 g/mol
LogP3.99
Rot. Bonds3

About (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride

(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (PubChem CID 159018813) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.

Molecular Properties

Compound Name(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
PubChem CID159018813
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
SMILESCl.c1ccc(CN2C[C@@H]3CCc4c(-c5ccccc5)nnn4[C@H]3C2)cc1
InChIInChI=1S/C21H22N4.ClH/c1-3-7-16(8-4-1)13-24-14-18-11-12-19-21(17-9-5-2-6-10-17)22-23-25(19)20(18)15-24;/h1-10,18,20H,11-15H2;1H/t18-,20-;/m0./s1
InChIKeyYOIIXPNIBCKGQF-MKSBGGEFSA-N
XLogP3.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
CID 144988343
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(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
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
6-benzyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 126566036

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The IUPAC name of (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride (CID 159018813) is (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride.
What is the SMILES notation for (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The canonical SMILES for (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is Cl.c1ccc(CN2C[C@@H]3CCc4c(-c5ccccc5)nnn4[C@H]3C2)cc1.
What is the InChIKey of (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
The InChIKey is YOIIXPNIBCKGQF-MKSBGGEFSA-N. The full InChI is InChI=1S/C21H22N4.ClH/c1-3-7-16(8-4-1)13-24-14-18-11-12-19-21(17-9-5-2-6-10-17)22-23-25(19)20(18)15-24;/h1-10,18,20H,11-15H2;1H/t18-,20-;/m0./s1.
What are the key properties of (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride?
(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride has a molecular weight of 366.90 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride is sourced from PubChem (CID 159018813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).