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]acetic acid

C31H30N4O6 — CID 59315479

IUPAC2-[(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]acetic acid
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C31H30N4O6/c1-17-12-21-13-18(2)24(17)9-11-41-31(40)34-22-5-3-4-20(14-22)26(16-27(36)37)35-30(39)28(21)33-23-7-6-19-8-10-32-29(38)25(19)15-23/h3-8,10,12-15,26,28,33H,9,11,16H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)(H,36,37)/t26-,28-/m1/s1
InChIKeyUDRFURNJHRNKMJ-IXCJQBJRSA-N
MW554.60 g/mol
LogP4.73
Rot. Bonds4

About 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]acetic acid

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]acetic acid (PubChem CID 59315479) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[(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]acetic acid
PubChem CID59315479
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Name2-[(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]acetic acid
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C31H30N4O6/c1-17-12-21-13-18(2)24(17)9-11-41-31(40)34-22-5-3-4-20(14-22)26(16-27(36)37)35-30(39)28(21)33-23-7-6-19-8-10-32-29(38)25(19)15-23/h3-8,10,12-15,26,28,33H,9,11,16H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)(H,36,37)/t26-,28-/m1/s1
InChIKeyUDRFURNJHRNKMJ-IXCJQBJRSA-N
XLogP4.73
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 59315479) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of 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]acetic acid?
The InChIKey is UDRFURNJHRNKMJ-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-17-12-21-13-18(2)24(17)9-11-41-31(40)34-22-5-3-4-20(14-22)26(16-27(36)37)35-30(39)28(21)33-23-7-6-19-8-10-32-29(38)25(19)15-23/h3-8,10,12-15,26,28,33H,9,11,16H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)(H,36,37)/t26-,28-/m1/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 554.60 g/mol, XLogP of 4.73, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 59315479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).