3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C18H16N4O2 — CID 66508170

IUPAC3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(C)c2ncc3c(c12)C(=O)N(CCc1ccccc1)C3=O
InChIInChI=1S/C18H16N4O2/c1-11-14-15-13(10-19-16(14)21(2)20-11)17(23)22(18(15)24)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyVWNALNSAWOSUQT-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.12
Rot. Bonds3

About 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66508170) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66508170
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(C)c2ncc3c(c12)C(=O)N(CCc1ccccc1)C3=O
InChIInChI=1S/C18H16N4O2/c1-11-14-15-13(10-19-16(14)21(2)20-11)17(23)22(18(15)24)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyVWNALNSAWOSUQT-UHFFFAOYSA-N
XLogP2.12
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 59507105
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
5-benzyl-3-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506552
7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 138602883
11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 59507227
3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 46928853
8-[1,3-dioxo-2-(2-phenylethyl)benzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 166048043
4-iodo-2-(2-phenylethyl)isoindole-1,3-dione
CID 79785519
5-benzyl-3-methyl-11-(2-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506586
11-(3-chloro-4-fluorophenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508062
11-(2-fluorophenyl)-3-methyl-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506093
N-benzyl-4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 50826708

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66508170) is 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1nn(C)c2ncc3c(c12)C(=O)N(CCc1ccccc1)C3=O.
What is the InChIKey of 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is VWNALNSAWOSUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-14-15-13(10-19-16(14)21(2)20-11)17(23)22(18(15)24)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 320.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66508170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).