(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

C31H31N5O4S — CID 86306068

IUPAC(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
InChIKeyLGIRRDHRFMYVGC-GDLZYMKVSA-N
MW569.69 g/mol
LogP4.45
Rot. Bonds4

About (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione (PubChem CID 86306068) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione.

Molecular Properties

Compound Name(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
PubChem CID86306068
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC Name(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
InChIKeyLGIRRDHRFMYVGC-GDLZYMKVSA-N
XLogP4.45
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The IUPAC name of (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione (CID 86306068) is (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione.
What is the SMILES notation for (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The canonical SMILES for (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O.
What is the InChIKey of (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
The InChIKey is LGIRRDHRFMYVGC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1.
What are the key properties of (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione?
(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione has a molecular weight of 569.69 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.16,10]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione is sourced from PubChem (CID 86306068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).