(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C33H35N5O5S — CID 118098650

IUPAC(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1
InChIKeyDKEJQQLJGULWDZ-WENCNXQZSA-N
MW613.74 g/mol
LogP5.54
Rot. Bonds4

About (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 118098650) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID118098650
Molecular FormulaC33H35N5O5S
Molecular Weight613.74 g/mol
Exact Mass613.24
IUPAC Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1
InChIKeyDKEJQQLJGULWDZ-WENCNXQZSA-N
XLogP5.54
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 118098650) is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[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)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is DKEJQQLJGULWDZ-WENCNXQZSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 613.74 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 118098650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).