(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C36H38N6O4 — CID 59315166

IUPAC(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C36H38N6O4/c1-20-15-25-8-11-29(20)21(2)18-42(6)36(45)39-27-10-12-30(32-22(3)40-46-23(32)4)26(16-27)19-41(5)35(44)33(25)38-28-9-7-24-13-14-37-34(43)31(24)17-28/h7-17,21,33,38H,18-19H2,1-6H3,(H,37,43)(H,39,45)/t21-,33+/m0/s1
InChIKeyRLJVNWOANPVDEI-AUSOSSAASA-N
MW618.74 g/mol
LogP6.50
Rot. Bonds3

About (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 59315166) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID59315166
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Name(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C36H38N6O4/c1-20-15-25-8-11-29(20)21(2)18-42(6)36(45)39-27-10-12-30(32-22(3)40-46-23(32)4)26(16-27)19-41(5)35(44)33(25)38-28-9-7-24-13-14-37-34(43)31(24)17-28/h7-17,21,33,38H,18-19H2,1-6H3,(H,37,43)(H,39,45)/t21-,33+/m0/s1
InChIKeyRLJVNWOANPVDEI-AUSOSSAASA-N
XLogP6.50
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 59315166) is (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c3c(C)noc3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is RLJVNWOANPVDEI-AUSOSSAASA-N. The full InChI is InChI=1S/C36H38N6O4/c1-20-15-25-8-11-29(20)21(2)18-42(6)36(45)39-27-10-12-30(32-22(3)40-46-23(32)4)26(16-27)19-41(5)35(44)33(25)38-28-9-7-24-13-14-37-34(43)31(24)17-28/h7-17,21,33,38H,18-19H2,1-6H3,(H,37,43)(H,39,45)/t21-,33+/m0/s1.
What are the key properties of (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 618.74 g/mol, XLogP of 6.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4,13,15,17-tetramethyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-4,11,13-triazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 59315166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).