(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

C35H32N10O5 — CID 172610746

IUPAC(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(NCc6ccc7c(c6)CN(N6CCC(=O)NC6=O)C7=O)cc5)c4)nc3n21
InChIInChI=1S/C35H32N10O5/c1-20-14-37-33(48)29-13-23-5-9-28(40-31(23)45(20)29)32(47)39-26-16-38-42(19-26)17-21-2-6-25(7-3-21)36-15-22-4-8-27-24(12-22)18-44(34(27)49)43-11-10-30(46)41-35(43)50/h2-9,12-13,16,19-20,36H,10-11,14-15,17-18H2,1H3,(H,37,48)(H,39,47)(H,41,46,50)/t20-/m1/s1
InChIKeyKHRNFAZNCMFXFM-HXUWFJFHSA-N
MW672.71 g/mol
LogP3.26
Rot. Bonds8

About (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 172610746) has the molecular formula C35H32N10O5 and a molecular weight of 672.71 g/mol. Its IUPAC name is (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID172610746
Molecular FormulaC35H32N10O5
Molecular Weight672.71 g/mol
Exact Mass672.26
IUPAC Name(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(NCc6ccc7c(c6)CN(N6CCC(=O)NC6=O)C7=O)cc5)c4)nc3n21
InChIInChI=1S/C35H32N10O5/c1-20-14-37-33(48)29-13-23-5-9-28(40-31(23)45(20)29)32(47)39-26-16-38-42(19-26)17-21-2-6-25(7-3-21)36-15-22-4-8-27-24(12-22)18-44(34(27)49)43-11-10-30(46)41-35(43)50/h2-9,12-13,16,19-20,36H,10-11,14-15,17-18H2,1H3,(H,37,48)(H,39,47)(H,41,46,50)/t20-/m1/s1
InChIKeyKHRNFAZNCMFXFM-HXUWFJFHSA-N
XLogP3.26
TPSA175.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.71
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The IUPAC name of (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 172610746) is (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The canonical SMILES for (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccc(NCc6ccc7c(c6)CN(N6CCC(=O)NC6=O)C7=O)cc5)c4)nc3n21.
What is the InChIKey of (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is KHRNFAZNCMFXFM-HXUWFJFHSA-N. The full InChI is InChI=1S/C35H32N10O5/c1-20-14-37-33(48)29-13-23-5-9-28(40-31(23)45(20)29)32(47)39-26-16-38-42(19-26)17-21-2-6-25(7-3-21)36-15-22-4-8-27-24(12-22)18-44(34(27)49)43-11-10-30(46)41-35(43)50/h2-9,12-13,16,19-20,36H,10-11,14-15,17-18H2,1H3,(H,37,48)(H,39,47)(H,41,46,50)/t20-/m1/s1.
What are the key properties of (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
(13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide has a molecular weight of 672.71 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-N-[1-[[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methylamino]phenyl]methyl]pyrazol-4-yl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 172610746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).