methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate

C21H17N7O2 — CID 66503093

IUPACmethyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
SMILESCOC(=O)Cc1nn(-c2ccccc2)c2c1nnc1nc(Cc3ccccc3)nn12
InChIInChI=1S/C21H17N7O2/c1-30-18(29)13-16-19-20(27(25-16)15-10-6-3-7-11-15)28-21(24-23-19)22-17(26-28)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyNDELNEOKSBMWBE-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.16
Rot. Bonds5

About methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate

methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate (PubChem CID 66503093) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
PubChem CID66503093
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Namemethyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
SMILESCOC(=O)Cc1nn(-c2ccccc2)c2c1nnc1nc(Cc3ccccc3)nn12
InChIInChI=1S/C21H17N7O2/c1-30-18(29)13-16-19-20(27(25-16)15-10-6-3-7-11-15)28-21(24-23-19)22-17(26-28)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyNDELNEOKSBMWBE-UHFFFAOYSA-N
XLogP2.16
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(3-phenyl-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate
CID 66503008
methyl 2-[3-(4-fluorophenyl)-11-propyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503301
methyl 2-[3-(4-methoxyphenyl)-11-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502542
methyl 2-[10-(4-chlorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503002
methyl 2-[3-(1,3-benzothiazol-2-yl)-11-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502599
methyl 2-[10-(4-fluorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502993
methyl 2-[3-(3-fluorophenyl)-11-prop-2-enylsulfanyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503314
methyl 2-[3-(4-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502557
methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503267
methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503381
methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503312
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate?
The IUPAC name of methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate (CID 66503093) is methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate.
What is the SMILES notation for methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate?
The canonical SMILES for methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate is COC(=O)Cc1nn(-c2ccccc2)c2c1nnc1nc(Cc3ccccc3)nn12.
What is the InChIKey of methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate?
The InChIKey is NDELNEOKSBMWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-30-18(29)13-16-19-20(27(25-16)15-10-6-3-7-11-15)28-21(24-23-19)22-17(26-28)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3.
What are the key properties of methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate?
methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate has a molecular weight of 399.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-benzyl-3-phenyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl)acetate is sourced from PubChem (CID 66503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).