ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate

C23H30N2O4 — CID 14520362

IUPACethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N1C(=O)C2CC3CCCC3N2C(=O)C1C
InChIInChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3
InChIKeyKOVMAAYRBJCASY-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate

ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate (PubChem CID 14520362) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
PubChem CID14520362
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N1C(=O)C2CC3CCCC3N2C(=O)C1C
InChIInChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3
InChIKeyKOVMAAYRBJCASY-UHFFFAOYSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate?
The IUPAC name of ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate (CID 14520362) is ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N1C(=O)C2CC3CCCC3N2C(=O)C1C.
What is the InChIKey of ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate?
The InChIKey is KOVMAAYRBJCASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3.
What are the key properties of ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate?
ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate has a molecular weight of 398.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate is sourced from PubChem (CID 14520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).