1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone

C22H23N5O — CID 135309461

IUPAC1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
SMILESCC(=O)N1Cc2c(-c3ccccc3)nnn2C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C22H23N5O/c1-16(28)26-15-21-22(18-10-6-3-7-11-18)23-24-27(21)20-14-25(13-19(20)26)12-17-8-4-2-5-9-17/h2-11,19-20H,12-15H2,1H3
InChIKeyPRQMSMBTHJBOBR-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone

1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone (PubChem CID 135309461) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
PubChem CID135309461
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
SMILESCC(=O)N1Cc2c(-c3ccccc3)nnn2C2CN(Cc3ccccc3)CC21
InChIInChI=1S/C22H23N5O/c1-16(28)26-15-21-22(18-10-6-3-7-11-18)23-24-27(21)20-14-25(13-19(20)26)12-17-8-4-2-5-9-17/h2-11,19-20H,12-15H2,1H3
InChIKeyPRQMSMBTHJBOBR-UHFFFAOYSA-N
XLogP2.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
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
(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
(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
(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 147976377
(2S)-1-acetyl-4-benzylpiperazine-2-carboxamide
CID 95811257
1-acetyl-4-benzylpiperazine-2-carboxamide
CID 110250206
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 69031679
(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
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone?
The IUPAC name of 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) is 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone.
What is the SMILES notation for 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone?
The canonical SMILES for 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone is CC(=O)N1Cc2c(-c3ccccc3)nnn2C2CN(Cc3ccccc3)CC21.
What is the InChIKey of 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone?
The InChIKey is PRQMSMBTHJBOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-16(28)26-15-21-22(18-10-6-3-7-11-18)23-24-27(21)20-14-25(13-19(20)26)12-17-8-4-2-5-9-17/h2-11,19-20H,12-15H2,1H3.
What are the key properties of 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone?
1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone has a molecular weight of 373.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone is sourced from PubChem (CID 135309461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).