(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione

C28H27N5O3 — CID 24873356

IUPAC(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione
SMILESC[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIInChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1
InChIKeyXQDFKGVDOCCXNS-LFUZPPSTSA-N
MW481.56 g/mol
LogP4.95
Rot. Bonds2

About (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione

(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 24873356) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 Name(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 CID24873356
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione
SMILESC[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIInChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1
InChIKeyXQDFKGVDOCCXNS-LFUZPPSTSA-N
XLogP4.95
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 24873356) is (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2.
What is the InChIKey of (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 XQDFKGVDOCCXNS-LFUZPPSTSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1.
What are the key properties of (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaene-3,12-dione?
(15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 481.56 g/mol, XLogP of 4.95, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-2-[(1-aminoisoquinolin-6-yl)amino]-15-methyl-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 24873356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).