ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate

C33H34N4O6 — CID 25171674

IUPACethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)[C@H](Nc2ccc3cc[nH]c(=O)c3c2)c2cc(C)c(c(C)c2)CCOC(=O)Nc2cccc1c2
InChIInChI=1S/C33H34N4O6/c1-4-42-29(38)18-28-22-6-5-7-24(16-22)36-33(41)43-13-11-26-19(2)14-23(15-20(26)3)30(32(40)37-28)35-25-9-8-21-10-12-34-31(39)27(21)17-25/h5-10,12,14-17,28,30,35H,4,11,13,18H2,1-3H3,(H,34,39)(H,36,41)(H,37,40)/t28-,30-/m1/s1
InChIKeyHOFCWBQBUKWVBU-PQHLKRTFSA-N
MW582.66 g/mol
LogP5.21
Rot. Bonds5

About ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate

ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate (PubChem CID 25171674) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate
PubChem CID25171674
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Nameethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)[C@H](Nc2ccc3cc[nH]c(=O)c3c2)c2cc(C)c(c(C)c2)CCOC(=O)Nc2cccc1c2
InChIInChI=1S/C33H34N4O6/c1-4-42-29(38)18-28-22-6-5-7-24(16-22)36-33(41)43-13-11-26-19(2)14-23(15-20(26)3)30(32(40)37-28)35-25-9-8-21-10-12-34-31(39)27(21)17-25/h5-10,12,14-17,28,30,35H,4,11,13,18H2,1-3H3,(H,34,39)(H,36,41)(H,37,40)/t28-,30-/m1/s1
InChIKeyHOFCWBQBUKWVBU-PQHLKRTFSA-N
XLogP5.21
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate?
The IUPAC name of ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate (CID 25171674) is ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate is CCOC(=O)C[C@H]1NC(=O)[C@H](Nc2ccc3cc[nH]c(=O)c3c2)c2cc(C)c(c(C)c2)CCOC(=O)Nc2cccc1c2.
What is the InChIKey of ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate?
The InChIKey is HOFCWBQBUKWVBU-PQHLKRTFSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-4-42-29(38)18-28-22-6-5-7-24(16-22)36-33(41)43-13-11-26-19(2)14-23(15-20(26)3)30(32(40)37-28)35-25-9-8-21-10-12-34-31(39)27(21)17-25/h5-10,12,14-17,28,30,35H,4,11,13,18H2,1-3H3,(H,34,39)(H,36,41)(H,37,40)/t28-,30-/m1/s1.
What are the key properties of ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate?
ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate has a molecular weight of 582.66 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5R)-17,20-dimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-5-yl]acetate is sourced from PubChem (CID 25171674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).