4,17,20-trimethyl-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-hexaene-3,12-dione

C30H30N4O4 — CID 59315129

IUPAC4,17,20-trimethyl-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-hexaene-3,12-dione
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)CN(C)C(=O)C2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C30H30N4O4/c1-18-13-22-14-19(2)25(18)10-12-38-30(37)33-23-6-4-5-20(15-23)17-34(3)29(36)27(22)32-24-8-7-21-9-11-31-28(35)26(21)16-24/h4-9,11,13-16,27,32H,10,12,17H2,1-3H3,(H,31,35)(H,33,37)
InChIKeyJQCLGDHGXLLRCZ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.06
Rot. Bonds2

About 4,17,20-trimethyl-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-hexaene-3,12-dione

4,17,20-trimethyl-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-hexaene-3,12-dione (PubChem CID 59315129) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4,17,20-trimethyl-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-hexaene-3,12-dione.

Molecular Properties

Compound Name4,17,20-trimethyl-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-hexaene-3,12-dione
PubChem CID59315129
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name4,17,20-trimethyl-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-hexaene-3,12-dione
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)CN(C)C(=O)C2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C30H30N4O4/c1-18-13-22-14-19(2)25(18)10-12-38-30(37)33-23-6-4-5-20(15-23)17-34(3)29(36)27(22)32-24-8-7-21-9-11-31-28(35)26(21)16-24/h4-9,11,13-16,27,32H,10,12,17H2,1-3H3,(H,31,35)(H,33,37)
InChIKeyJQCLGDHGXLLRCZ-UHFFFAOYSA-N
XLogP5.06
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,17,20-trimethyl-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-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,17,20-trimethyl-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-hexaene-3,12-dione?
The IUPAC name of 4,17,20-trimethyl-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-hexaene-3,12-dione (CID 59315129) is 4,17,20-trimethyl-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-hexaene-3,12-dione.
What is the SMILES notation for 4,17,20-trimethyl-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-hexaene-3,12-dione?
The canonical SMILES for 4,17,20-trimethyl-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-hexaene-3,12-dione is Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)CN(C)C(=O)C2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of 4,17,20-trimethyl-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-hexaene-3,12-dione?
The InChIKey is JQCLGDHGXLLRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-18-13-22-14-19(2)25(18)10-12-38-30(37)33-23-6-4-5-20(15-23)17-34(3)29(36)27(22)32-24-8-7-21-9-11-31-28(35)26(21)16-24/h4-9,11,13-16,27,32H,10,12,17H2,1-3H3,(H,31,35)(H,33,37).
What are the key properties of 4,17,20-trimethyl-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-hexaene-3,12-dione?
4,17,20-trimethyl-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-hexaene-3,12-dione has a molecular weight of 510.59 g/mol, XLogP of 5.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17,20-trimethyl-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-hexaene-3,12-dione is sourced from PubChem (CID 59315129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).