(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

C31H31N5O5S — CID 86343013

IUPAC(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
InChIKeyUCRGDFCSSTYSRG-MUUNZHRXSA-N
MW585.69 g/mol
LogP4.67
Rot. Bonds4

About (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione

(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (PubChem CID 86343013) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.

Molecular Properties

Compound Name(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
PubChem CID86343013
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Name(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione
SMILESCN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
InChIKeyUCRGDFCSSTYSRG-MUUNZHRXSA-N
XLogP4.67
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione with MolForge

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Related Compounds

N-{3-[(2r)-1-{(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-Phenylacetyl}pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl)phenyl}acetamide
CID 68437760
(11r)-11-[(1-Aminoisoquinolin-6-Yl)amino]-16-(Cyclopropylsulfonyl)-13-Methyl-2,13-Diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione
CID 86306068
US9174974, Example 9
CID 72550584
US9174974, Example 19
CID 72551247
US9174974, Example 31
CID 118098650
US9174974, Example 26
CID 118098664
US9174974, Comparator 4
CID 24873356
2-[(1-Aminoisoquinolin-6-yl)amino]-7-tert-butylsulfonyl-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
CID 57842560
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-propan-2-ylsulfonyl-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
CID 57842624
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 57842710
2-[(1-Aminoisoquinolin-6-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 57842742
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-ethylsulfonyl-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
CID 57842850

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The IUPAC name of (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione (CID 86343013) is (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione.
What is the SMILES notation for (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The canonical SMILES for (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O.
What is the InChIKey of (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
The InChIKey is UCRGDFCSSTYSRG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1.
What are the key properties of (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione?
(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione has a molecular weight of 585.69 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione is sourced from PubChem (CID 86343013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).