(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione

C33H34N4O6S — CID 59315536

IUPAC(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C33H34N4O6S/c1-19-14-22-15-20(2)27(19)11-13-43-33(40)36-24-6-9-29(44(41,42)26-7-8-26)23(16-24)18-37(3)32(39)30(22)35-25-5-4-21-10-12-34-31(38)28(21)17-25/h4-6,9-10,12,14-17,26,30,35H,7-8,11,13,18H2,1-3H3,(H,34,38)(H,36,40)/t30-/m1/s1
InChIKeyYJTFTQFUZXRAGN-SSEXGKCCSA-N
MW614.72 g/mol
LogP5.00
Rot. Bonds4

About (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione

(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione (PubChem CID 59315536) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione
PubChem CID59315536
Molecular FormulaC33H34N4O6S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione
SMILESCc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C33H34N4O6S/c1-19-14-22-15-20(2)27(19)11-13-43-33(40)36-24-6-9-29(44(41,42)26-7-8-26)23(16-24)18-37(3)32(39)30(22)35-25-5-4-21-10-12-34-31(38)28(21)17-25/h4-6,9-10,12,14-17,26,30,35H,7-8,11,13,18H2,1-3H3,(H,34,38)(H,36,40)/t30-/m1/s1
InChIKeyYJTFTQFUZXRAGN-SSEXGKCCSA-N
XLogP5.00
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione?
The IUPAC name of (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione (CID 59315536) is (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione.
What is the SMILES notation for (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione?
The canonical SMILES for (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione is Cc1cc2cc(C)c1CCOC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione?
The InChIKey is YJTFTQFUZXRAGN-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H34N4O6S/c1-19-14-22-15-20(2)27(19)11-13-43-33(40)36-24-6-9-29(44(41,42)26-7-8-26)23(16-24)18-37(3)32(39)30(22)35-25-5-4-21-10-12-34-31(38)28(21)17-25/h4-6,9-10,12,14-17,26,30,35H,7-8,11,13,18H2,1-3H3,(H,34,38)(H,36,40)/t30-/m1/s1.
What are the key properties of (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione?
(2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione has a molecular weight of 614.72 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-cyclopropylsulfonyl-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),6,8,10(21),16(20),17-hexaene-3,12-dione is sourced from PubChem (CID 59315536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).